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ASINEX-ZINC04867248

 MMsINC code: MMs00390284
Type: Neutral
Formula: C25H18ClNO2
SMILES:   ClC12C3C(C(c4c1cccc4)c1c2cccc1)C(=O)N(Cc1ccccc1)C3=O
InChI:   InChI=1/C25H18ClNO2/c26-25-18-12-6-4-10-16(18)20(17-11-5-7-13-19(17)25)21-22(25)24(29)27(23(21)28)14-15-8-2-1-3-9-15/h1-13,20-22H,14H2/t20-,21-,22-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.877 g/mol  logS: -5.95604  SlogP: 5.0072  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.181085  Sterimol/B1: 4.38794  Sterimol/B2: 4.53289  Sterimol/B3: 4.9125
  Sterimol/B4: 6.63933  Sterimol/L: 14.1024 
 
 Surface and Volume Properties
  Accessible surface: 607.843  Positive charged surface: 307.047  Negative charged surface: 300.796  Volume: 368.125
  Hydrophobic surface: 509.397  Hydrophilic surface: 98.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.