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CHEMBRIDGE-ZINC04872645

 MMsINC code: MMs00808105
Type: Ionized
Formula: C22H25ClNO+
SMILES:   Clc1ccc(cc1)C([NH2+]CCC(c1ccc(cc1)C)c1occc1)C
InChI:   InChI=1/C22H24ClNO/c1-16-5-7-19(8-6-16)21(22-4-3-15-25-22)13-14-24-17(2)18-9-11-20(23)12-10-18/h3-12,15,17,21,24H,13-14H2,1-2H3/p+1/t17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.901 g/mol  logS: -6.06158  SlogP: 5.18352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116248  Sterimol/B1: 2.53344  Sterimol/B2: 3.7192  Sterimol/B3: 5.0297
  Sterimol/B4: 9.28947  Sterimol/L: 18.4793 
 
 Surface and Volume Properties
  Accessible surface: 669.452  Positive charged surface: 378.142  Negative charged surface: 291.311  Volume: 370.125
  Hydrophobic surface: 629.096  Hydrophilic surface: 40.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00808104
CHEMBRIDGE-ZINC04872645