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PUBCHEM-ZINC03724376

 MMsINC code: MMs03057443
Type: Ionized
Formula: C19H25ClN3+
SMILES:   Clc1ccc(cc1)C([NH+]1CCNCC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H24ClN3/c1-22(2)18-9-5-16(6-10-18)19(23-13-11-21-12-14-23)15-3-7-17(20)8-4-15/h3-10,19,21H,11-14H2,1-2H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.883 g/mol  logS: -3.57732  SlogP: 2.079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149532  Sterimol/B1: 2.99202  Sterimol/B2: 5.03274  Sterimol/B3: 5.68902
  Sterimol/B4: 8.01298  Sterimol/L: 14.987 
 
 Surface and Volume Properties
  Accessible surface: 601.732  Positive charged surface: 437.645  Negative charged surface: 164.087  Volume: 343
  Hydrophobic surface: 557.685  Hydrophilic surface: 44.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03057442
PUBCHEM-ZINC03724376