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PUBCHEM-ZINC06388150

 MMsINC code: MMs03701121
Type: Ionized
Formula: C19H26ClN3+2
SMILES:   Clc1ccc(cc1)C([NH+]1CCC[NH2+]CC1)c1ncc(cc1)CC
InChI:   InChI=1/C19H24ClN3/c1-2-15-4-9-18(22-14-15)19(16-5-7-17(20)8-6-16)23-12-3-10-21-11-13-23/h4-9,14,19,21H,2-3,10-13H2,1H3/p+2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.891 g/mol  logS: -3.39776  SlogP: 1.33427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14995  Sterimol/B1: 3.65083  Sterimol/B2: 4.09555  Sterimol/B3: 5.24846
  Sterimol/B4: 8.67175  Sterimol/L: 14.0831 
 
 Surface and Volume Properties
  Accessible surface: 600.062  Positive charged surface: 422.12  Negative charged surface: 177.943  Volume: 343
  Hydrophobic surface: 517.798  Hydrophilic surface: 82.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03701120
PUBCHEM-ZINC06388150