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ENAMINE-ZINC07026815

 MMsINC code: MMs01721073
Type: Neutral
Formula: C24H23NO2
SMILES:   OC(=O)c1c2CC(C\C(\c2nc2c1cccc2)=C/c1ccc(cc1)CC)C
InChI:   InChI=1/C24H23NO2/c1-3-16-8-10-17(11-9-16)14-18-12-15(2)13-20-22(24(26)27)19-6-4-5-7-21(19)25-23(18)20/h4-11,14-15H,3,12-13H2,1-2H3,(H,26,27)/b18-14+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.453 g/mol  logS: -6.43798  SlogP: 5.61824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375491  Sterimol/B1: 2.47873  Sterimol/B2: 4.30591  Sterimol/B3: 4.90964
  Sterimol/B4: 7.0662  Sterimol/L: 18.116 
 
 Surface and Volume Properties
  Accessible surface: 637.207  Positive charged surface: 384.701  Negative charged surface: 247.61  Volume: 360.625
  Hydrophobic surface: 490.699  Hydrophilic surface: 146.508
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01721074
ENAMINE-ZINC07026815