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ENAMINE-ZINC04881747

 MMsINC code: MMs01561651
Type: Tautomer
Formula: C25H22N2O2
SMILES:   O=C/1N(C(=O)c2c(cccc2)\C\1=C\Nc1ccc(cc1C)C)c1cc(ccc1)C
InChI:   InChI=1/C25H22N2O2/c1-16-7-6-8-19(14-16)27-24(28)21-10-5-4-9-20(21)22(25(27)29)15-26-23-12-11-17(2)13-18(23)3/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)=170.906 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: 0.0551994  Sterimol/B1: 2.37701  Sterimol/B2: 2.89889  Sterimol/B3: 5.99231
  Sterimol/B4: 9.11808  Sterimol/L: 18.427 
 
 Surface and Volume Properties
  Accessible surface: 659.484  Positive charged surface: 362.358  Negative charged surface: 297.126  Volume: 378.75
  Hydrophobic surface: 598.49  Hydrophilic surface: 60.994
 
 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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Parent related molecule:


MMs01561650
ENAMINE-ZINC04881747