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PUBCHEM-ZINC03687562

 MMsINC code: MMs03042116
Type: Neutral
Formula: C20H22Cl2N2O
SMILES:   Clc1c2c([nH]c(-c3cccc(C)c3OC)c2CCCCN)cc(Cl)c1
InChI:   InChI=1/C20H22Cl2N2O/c1-12-6-5-8-15(20(12)25-2)19-14(7-3-4-9-23)18-16(22)10-13(21)11-17(18)24-19/h5-6,8,10-11,24H,3-4,7,9,23H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.315 g/mol  logS: -5.87932  SlogP: 5.74009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185352  Sterimol/B1: 3.71371  Sterimol/B2: 4.5035  Sterimol/B3: 6.19891
  Sterimol/B4: 8.73643  Sterimol/L: 13.0585 
 
 Surface and Volume Properties
  Accessible surface: 618.654  Positive charged surface: 368.249  Negative charged surface: 247.267  Volume: 358
  Hydrophobic surface: 524.949  Hydrophilic surface: 93.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03042117
PUBCHEM-ZINC03687562