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NCID-ZINC05541002
MMsINC code: MMs02471821
Type:
Ionized
Formula:
C
2
7
H
3
8
N
8
O
8
+2
SMILES:
O=C(NC(C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)N)C)C(NC(=O)C([N
H3+])CCCC[NH3+])Cc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1/C27H36N8O8/c1-16(25(37)32-22(24(30)36)14-17-5-9-19(10-6-17)34(40)41)31-27(39)23(33-26(38)21(29)4-2-3-13-28)15-18-7-11-20(12-8-18)35(42)43/h5-12,16,21-23H,2-4,13-15,28-29H2,1H3,(H2,30,36)(H,31,39)(H,32,37)(H,33,38)/p+2/t16-,21-,22-,23-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=132.681 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 602.649 g/mol
logS: -5.89247
SlogP: -1.72956
Reactive groups: 0
Topological Properties
Globularity: 0.134264
Sterimol/B1: 4.13689
Sterimol/B2: 6.37334
Sterimol/B3: 9.22987
Sterimol/B4: 11.284
Sterimol/L: 18.395
Surface and Volume Properties
Accessible surface: 972.252
Positive charged surface: 586.69
Negative charged surface: 385.562
Volume: 555.75
Hydrophobic surface: 490.613
Hydrophilic surface: 481.639
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 2
Chiral centers: 4
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 3
Oprea's lead like rule: 0
search links for this molecule:
Parent related molecule:
MMs02471820
NCID-ZINC05541002