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CHEMBRIDGE-ZINC04622013

 MMsINC code: MMs00773608
Type: Ionized
Formula: C21H22ClN2O2+
SMILES:   Clc1cc(cc(OC)c1OCc1ccccc1)C[NH2+]Cc1ccncc1
InChI:   InChI=1/C21H21ClN2O2/c1-25-20-12-18(14-24-13-16-7-9-23-10-8-16)11-19(22)21(20)26-15-17-5-3-2-4-6-17/h2-12,24H,13-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.872 g/mol  logS: -4.2137  SlogP: 4.3854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567129  Sterimol/B1: 2.26151  Sterimol/B2: 3.93418  Sterimol/B3: 3.94904
  Sterimol/B4: 8.38301  Sterimol/L: 19.2364 
 
 Surface and Volume Properties
  Accessible surface: 667.525  Positive charged surface: 452.771  Negative charged surface: 214.753  Volume: 363.125
  Hydrophobic surface: 607.631  Hydrophilic surface: 59.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00773607
CHEMBRIDGE-ZINC04622013