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NCID-ZINC06010190
MMsINC code: MMs02516929
Type:
Ionized
Formula:
C
2
8
H
4
1
N
3
O
3
+2
SMILES:
O(C)c1cc(ccc1)C([NH+]1CC([NH+](CC1C)CC=C)C)c1ccc(cc1)C(=O)N(
CCO)CC
InChI:
InChI=1/C28H39N3O3/c1-6-15-30-19-22(4)31(20-21(30)3)27(25-9-8-10-26(18-25)34-5)23-11-13-24(14-12-23)28(33)29(7-2)16-17-32/h6,8-14,18,21-22,27,32H,1,7,15-17,19-20H2,2-5H3/p+2/t21-,22+,27-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=149.151 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 467.654 g/mol
logS: -4.38802
SlogP: 1.0809
Reactive groups: 0
Topological Properties
Globularity: 0.123038
Sterimol/B1: 4.10993
Sterimol/B2: 5.03068
Sterimol/B3: 5.63531
Sterimol/B4: 10.4157
Sterimol/L: 17.6983
Surface and Volume Properties
Accessible surface: 812.94
Positive charged surface: 584.993
Negative charged surface: 227.947
Volume: 497.875
Hydrophobic surface: 640.118
Hydrophilic surface: 172.822
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 2
Chiral centers: 3
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 0
search links for this molecule:
Parent related molecule:
MMs02516928
NCID-ZINC06010190