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ENAMINE-ZINC03321911

 MMsINC code: MMs01370643
Type: Neutral
Formula: C25H22N2O2
SMILES:   O=C/1N(c2ccccc2C)C(=O)c2c(cccc2)\C\1=C/Nc1cc(C)c(cc1)C
InChI:   InChI=1/C25H22N2O2/c1-16-12-13-19(14-18(16)3)26-15-22-20-9-5-6-10-21(20)24(28)27(25(22)29)23-11-7-4-8-17(23)2/h4-15,26H,1-3H3/b22-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.463 g/mol  logS: -6.73986  SlogP: 5.25186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586107  Sterimol/B1: 2.2373  Sterimol/B2: 4.72378  Sterimol/B3: 6.24313
  Sterimol/B4: 8.67701  Sterimol/L: 15.9133 
 
 Surface and Volume Properties
  Accessible surface: 656.422  Positive charged surface: 353.539  Negative charged surface: 302.882  Volume: 379.25
  Hydrophobic surface: 610.945  Hydrophilic surface: 45.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01370644
ENAMINE-ZINC03321911