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COMGENEX-ZINC06833882

 MMsINC code: MMs01213136
Type: Neutral
Formula: C23H22N2O3
SMILES:   o1cccc1CNC(=O)CC(c1ccc(OC)cc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H22N2O3/c1-27-17-10-8-16(9-11-17)20(13-23(26)25-14-18-5-4-12-28-18)21-15-24-22-7-3-2-6-19(21)22/h2-12,15,20,24H,13-14H2,1H3,(H,25,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.44 g/mol  logS: -4.97661  SlogP: 4.8743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127884  Sterimol/B1: 2.23194  Sterimol/B2: 3.68518  Sterimol/B3: 4.94743
  Sterimol/B4: 11.093  Sterimol/L: 17.4533 
 
 Surface and Volume Properties
  Accessible surface: 673.267  Positive charged surface: 410.975  Negative charged surface: 259.059  Volume: 365
  Hydrophobic surface: 574.663  Hydrophilic surface: 98.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.