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ASINEX-ZINC04867242

 MMsINC code: MMs00390280
Type: Neutral
Formula: C23H19ClN2O3
SMILES:   Clc1cc(ccc1OC)C(=O)Nc1cc(ccc1)-c1oc2c(n1)cc(cc2)CC
InChI:   InChI=1/C23H19ClN2O3/c1-3-14-7-9-21-19(11-14)26-23(29-21)16-5-4-6-17(12-16)25-22(27)15-8-10-20(28-2)18(24)13-15/h4-13H,3H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.869 g/mol  logS: -8.44435  SlogP: 5.97147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154086  Sterimol/B1: 2.83838  Sterimol/B2: 3.67318  Sterimol/B3: 3.83101
  Sterimol/B4: 8.12119  Sterimol/L: 21.5645 
 
 Surface and Volume Properties
  Accessible surface: 693.247  Positive charged surface: 401.468  Negative charged surface: 291.779  Volume: 377.125
  Hydrophobic surface: 590.922  Hydrophilic surface: 102.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.