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PUBCHEM-ZINC03640449

 MMsINC code: MMs03031035
Type: Neutral
Formula: C19H22ClN3O2
SMILES:   Clc1cc2c(n(nc2OCCN(C)C)Cc2ccc(OC)cc2)cc1
InChI:   InChI=1/C19H22ClN3O2/c1-22(2)10-11-25-19-17-12-15(20)6-9-18(17)23(21-19)13-14-4-7-16(24-3)8-5-14/h4-9,12H,10-11,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.857 g/mol  logS: -4.37371  SlogP: 3.9534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855763  Sterimol/B1: 3.16786  Sterimol/B2: 4.13244  Sterimol/B3: 4.79126
  Sterimol/B4: 8.48307  Sterimol/L: 17.6427 
 
 Surface and Volume Properties
  Accessible surface: 649.729  Positive charged surface: 451.18  Negative charged surface: 193.27  Volume: 350
  Hydrophobic surface: 608.603  Hydrophilic surface: 41.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03031036
PUBCHEM-ZINC03640449