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BACHEM-ZINC04899534
MMsINC code: MMs00484999
Type:
Neutral
Formula:
C
2
1
H
2
2
N
4
O
4
SMILES:
O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)C=[N+]=[N-])C
InChI:
InChI=1/C21H22N4O4/c1-15(19(26)13-23-22)24-20(27)18(12-16-8-4-2-5-9-16)25-21(28)29-14-17-10-6-3-7-11-17/h2-11,13,15,18H,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=76.4476 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 394.431 g/mol
logS: -4.52235
SlogP: 2.16487
Reactive groups: 0
Topological Properties
Globularity: 0.054501
Sterimol/B1: 2.3607
Sterimol/B2: 2.93343
Sterimol/B3: 4.74949
Sterimol/B4: 8.74583
Sterimol/L: 20.3401
Surface and Volume Properties
Accessible surface: 684.15
Positive charged surface: 360.051
Negative charged surface: 324.099
Volume: 372.375
Hydrophobic surface: 486.304
Hydrophilic surface: 197.846
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 2
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.