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CHEMDIV-ZINC06743867

 MMsINC code: MMs01008523
Type: Ionized
Formula: C23H30Cl2NO2+
SMILES:   Clc1ccc(cc1)C(O)(C(C[NH+]1CCOCC1)c1ccc(Cl)cc1)CCCC
InChI:   InChI=1/C23H29Cl2NO2/c1-2-3-12-23(27,19-6-10-21(25)11-7-19)22(17-26-13-15-28-16-14-26)18-4-8-20(24)9-5-18/h4-11,22,27H,2-3,12-17H2,1H3/p+1/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.404 g/mol  logS: -6.05281  SlogP: 4.3816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158381  Sterimol/B1: 3.76903  Sterimol/B2: 3.81633  Sterimol/B3: 6.59517
  Sterimol/B4: 9.45512  Sterimol/L: 15.5503 
 
 Surface and Volume Properties
  Accessible surface: 696.248  Positive charged surface: 429.761  Negative charged surface: 266.487  Volume: 416
  Hydrophobic surface: 630.395  Hydrophilic surface: 65.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01008522
CHEMDIV-ZINC06743867