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COMGENEX-ZINC06837457

 MMsINC code: MMs01215746
Type: Neutral
Formula: C24H24N2O4
SMILES:   o1cccc1CNC(=O)CC(c1cccc(OC)c1OC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H24N2O4/c1-28-22-11-5-9-18(24(22)29-2)19(13-23(27)26-14-16-7-6-12-30-16)20-15-25-21-10-4-3-8-17(20)21/h3-12,15,19,25H,13-14H2,1-2H3,(H,26,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.466 g/mol  logS: -5.02699  SlogP: 4.8829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171124  Sterimol/B1: 2.19025  Sterimol/B2: 4.38337  Sterimol/B3: 5.18309
  Sterimol/B4: 11.0298  Sterimol/L: 17.2995 
 
 Surface and Volume Properties
  Accessible surface: 698.506  Positive charged surface: 450.055  Negative charged surface: 244.998  Volume: 394
  Hydrophobic surface: 594.41  Hydrophilic surface: 104.096
 
 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.