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PUBCHEM-ZINC05974974

 MMsINC code: MMs03470665
Type: Neutral
Formula: C22H19ClN2O
SMILES:   Clc1ccc(cc1)C(OCc1c2c(ccc1)cccc2)Cn1ccnc1
InChI:   InChI=1/C22H19ClN2O/c23-20-10-8-18(9-11-20)22(14-25-13-12-24-16-25)26-15-19-6-3-5-17-4-1-2-7-21(17)19/h1-13,16,22H,14-15H2/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.86 g/mol  logS: -6.17372  SlogP: 6.2761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108754  Sterimol/B1: 2.44709  Sterimol/B2: 4.97119  Sterimol/B3: 5.08457
  Sterimol/B4: 6.06411  Sterimol/L: 16.9859 
 
 Surface and Volume Properties
  Accessible surface: 609.099  Positive charged surface: 325.315  Negative charged surface: 273.845  Volume: 349
  Hydrophobic surface: 576.507  Hydrophilic surface: 32.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.