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CHEMDIV-ZINC03626397

 MMsINC code: MMs00912015
Type: Neutral
Formula: C24H22N2O2
SMILES:   Oc1ccc(cc1)C1C2C(Nc3c1c1c(nccc1)cc3)=CC(CC2=O)(C)C
InChI:   InChI=1/C24H22N2O2/c1-24(2)12-19-23(20(28)13-24)21(14-5-7-15(27)8-6-14)22-16-4-3-11-25-17(16)9-10-18(22)26-19/h3-12,21,23,26-27H,13H2,1-2H3/t21-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.452 g/mol  logS: -4.83658  SlogP: 4.9969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119904  Sterimol/B1: 2.8274  Sterimol/B2: 4.64101  Sterimol/B3: 5.39488
  Sterimol/B4: 6.97545  Sterimol/L: 14.4553 
 
 Surface and Volume Properties
  Accessible surface: 578.11  Positive charged surface: 376.761  Negative charged surface: 198.786  Volume: 356.625
  Hydrophobic surface: 423.063  Hydrophilic surface: 155.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.