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PUBCHEM-ZINC00651231

 MMsINC code: MMs02720442
Type: Neutral
Formula: C25H21Cl2N3O3
SMILES:   Clc1c(OCc2cc(ccc2OC)C(=O)Nc2ccc(cc2)Cn2nccc2)cccc1Cl
InChI:   InChI=1/C25H21Cl2N3O3/c1-32-22-11-8-18(14-19(22)16-33-23-5-2-4-21(26)24(23)27)25(31)29-20-9-6-17(7-10-20)15-30-13-3-12-28-30/h2-14H,15-16H2,1H3,(H,29,31)

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Potential Energy
Epot(MMFF94)=139.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.367 g/mol  logS: -6.79006  SlogP: 6.6109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255419  Sterimol/B1: 1.969  Sterimol/B2: 3.76148  Sterimol/B3: 4.35181
  Sterimol/B4: 12.4883  Sterimol/L: 21.8255 
 
 Surface and Volume Properties
  Accessible surface: 782.556  Positive charged surface: 441.909  Negative charged surface: 340.647  Volume: 436.625
  Hydrophobic surface: 701.937  Hydrophilic surface: 80.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.