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CHEMBRIDGE-ZINC01188167

 MMsINC code: MMs00684010
Type: Neutral
Formula: C22H18ClN3O2
SMILES:   Clc1cc(ccc1OCC)C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H18ClN3O2/c1-2-28-20-12-9-15(13-17(20)23)22(27)24-16-10-7-14(8-11-16)21-25-18-5-3-4-6-19(18)26-21/h3-13H,2H2,1H3,(H,24,27)(H,25,26)

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Potential Energy
Epot(MMFF94)=94.9902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.858 g/mol  logS: -7.57211  SlogP: 5.5343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00651479  Sterimol/B1: 2.75412  Sterimol/B2: 3.13663  Sterimol/B3: 3.79202
  Sterimol/B4: 5.18355  Sterimol/L: 23.3258 
 
 Surface and Volume Properties
  Accessible surface: 678.663  Positive charged surface: 366.036  Negative charged surface: 312.627  Volume: 361.875
  Hydrophobic surface: 580.337  Hydrophilic surface: 98.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.