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CHEMDIV-ZINC03626355

 MMsINC code: MMs00912013
Type: Neutral
Formula: C23H20N2O2
SMILES:   O(C)c1ccc(cc1)C1C2C(Nc3c1c1c(nccc1)cc3)=CCCC2=O
InChI:   InChI=1/C23H20N2O2/c1-27-15-9-7-14(8-10-15)21-22-16-4-3-13-24-17(16)11-12-19(22)25-18-5-2-6-20(26)23(18)21/h3-5,7-13,21,23,25H,2,6H2,1H3/t21-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.425 g/mol  logS: -4.21847  SlogP: 4.6638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147435  Sterimol/B1: 2.37628  Sterimol/B2: 2.76138  Sterimol/B3: 4.92371
  Sterimol/B4: 8.77807  Sterimol/L: 14.3714 
 
 Surface and Volume Properties
  Accessible surface: 566.261  Positive charged surface: 391.964  Negative charged surface: 172.042  Volume: 342.5
  Hydrophobic surface: 473.379  Hydrophilic surface: 92.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.