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NCID-ZINC05106541
MMsINC code: MMs02442504
Type:
Neutral
Formula:
C
2
1
H
2
3
N
7
O
6
SMILES:
O=C1NC(=Nc2ncc(nc12)CNc1ccc(cc1)CCC(=O)NC(CCC(O)=O)C(O)=O)N
InChI:
InChI=1/C21H23N7O6/c22-21-27-18-17(19(32)28-21)25-13(10-24-18)9-23-12-4-1-11(2-5-12)3-7-15(29)26-14(20(33)34)6-8-16(30)31/h1-2,4-5,10,14,23H,3,6-9H2,(H,26,29)(H,30,31)(H,33,34)(H3,22,24,27,28,32)/t14-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=71.7827 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 469.458 g/mol
logS: -1.96873
SlogP: 0.41147
Reactive groups: 0
Topological Properties
Globularity: 0.029151
Sterimol/B1: 2.27125
Sterimol/B2: 3.56699
Sterimol/B3: 5.73146
Sterimol/B4: 6.91086
Sterimol/L: 23.578
Surface and Volume Properties
Accessible surface: 781.754
Positive charged surface: 504.956
Negative charged surface: 276.798
Volume: 409.375
Hydrophobic surface: 322.188
Hydrophilic surface: 459.566
Pharmacophoric Properties
Hydrogen bond donors: 8
Hydrogen bond acceptors: 9
Acid groups: 0
Basic groups: 0
Chiral centers: 1
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
search links for this molecule:
Ions/Tautomers related molecules
MMs02442505
NCID-ZINC05106541