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CHEMDIV-ZINC00205931

 MMsINC code: MMs00839626
Type: Ionized
Formula: C20H22ClN2O+
SMILES:   Clc1cc2c(NC(=O)C([NH+]3CCCCC3)C2c2ccccc2)cc1
InChI:   InChI=1/C20H21ClN2O/c21-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(20(24)22-17)23-11-5-2-6-12-23/h1,3-4,7-10,13,18-19H,2,5-6,11-12H2,(H,22,24)/p+1/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.862 g/mol  logS: -4.77524  SlogP: 2.8614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245299  Sterimol/B1: 2.79351  Sterimol/B2: 4.53041  Sterimol/B3: 5.74825
  Sterimol/B4: 9.2099  Sterimol/L: 13.6326 
 
 Surface and Volume Properties
  Accessible surface: 572.428  Positive charged surface: 337.263  Negative charged surface: 235.165  Volume: 335.625
  Hydrophobic surface: 512.551  Hydrophilic surface: 59.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00839625
CHEMDIV-ZINC00205931