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CHEMBRIDGE-ZINC01159643

 MMsINC code: MMs00675565
Type: Neutral
Formula: C24H23N3O5
SMILES:   O(CC(=O)Nc1cc([N+](=O)[O-])c(cc1)C)c1ccccc1C(=O)NC(C)c1ccccc
1
InChI:   InChI=1/C24H23N3O5/c1-16-12-13-19(14-21(16)27(30)31)26-23(28)15-32-22-11-7-6-10-20(22)24(29)25-17(2)18-8-4-3-5-9-18/h3-14,17H,15H2,1-2H3,(H,25,29)(H,26,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.464 g/mol  logS: -6.62363  SlogP: 4.50722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280734  Sterimol/B1: 2.64151  Sterimol/B2: 3.11621  Sterimol/B3: 4.12096
  Sterimol/B4: 10.0711  Sterimol/L: 21.4984 
 
 Surface and Volume Properties
  Accessible surface: 738.165  Positive charged surface: 403.044  Negative charged surface: 335.121  Volume: 407.25
  Hydrophobic surface: 574.942  Hydrophilic surface: 163.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.