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ASINEX-ZINC04743587

 MMsINC code: MMs00368841
Type: Neutral
Formula: C22H17ClN2O
SMILES:   Clc1ccc(cc1)C1=NN2C(C1)c1c(OC2c2ccccc2)cccc1
InChI:   InChI=1/C22H17ClN2O/c23-17-12-10-15(11-13-17)19-14-20-18-8-4-5-9-21(18)26-22(25(20)24-19)16-6-2-1-3-7-16/h1-13,20,22H,14H2/t20-,22-/m0/s1

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Potential Energy
Epot(MMFF94)=122.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.844 g/mol  logS: -5.93823  SlogP: 5.7733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788369  Sterimol/B1: 2.49243  Sterimol/B2: 2.74638  Sterimol/B3: 4.21785
  Sterimol/B4: 11.3004  Sterimol/L: 15.4739 
 
 Surface and Volume Properties
  Accessible surface: 601.35  Positive charged surface: 301.668  Negative charged surface: 299.682  Volume: 339.5
  Hydrophobic surface: 582.344  Hydrophilic surface: 19.006
 
 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.