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CHEMDIV-ZINC04757879

 MMsINC code: MMs00947503
Type: Neutral
Formula: C22H23N3O4
SMILES:   O(CC)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)Nc1cc(ccc1)C(=O)C
InChI:   InChI=1/C22H23N3O4/c1-3-29-22(28)25-20(12-16-13-23-19-10-5-4-9-18(16)19)21(27)24-17-8-6-7-15(11-17)14(2)26/h4-11,13,20,23H,3,12H2,1-2H3,(H,24,27)(H,25,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -4.59511  SlogP: 3.66637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418338  Sterimol/B1: 2.30384  Sterimol/B2: 2.99672  Sterimol/B3: 3.3821
  Sterimol/B4: 12.1058  Sterimol/L: 17.8963 
 
 Surface and Volume Properties
  Accessible surface: 692.08  Positive charged surface: 421.074  Negative charged surface: 266.291  Volume: 376.625
  Hydrophobic surface: 514.352  Hydrophilic surface: 177.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.