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PUBCHEM-ZINC06391791

 MMsINC code: MMs03703226
Type: Ionized
Formula: C17H21ClN3+
SMILES:   Clc1ccc(cc1)C([NH+]1CCNCC1)c1ccncc1C
InChI:   InChI=1/C17H20ClN3/c1-13-12-20-7-6-16(13)17(21-10-8-19-9-11-21)14-2-4-15(18)5-3-14/h2-7,12,17,19H,8-11H2,1H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.829 g/mol  logS: -2.55224  SlogP: 1.71642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.357542  Sterimol/B1: 1.969  Sterimol/B2: 3.60117  Sterimol/B3: 6.79873
  Sterimol/B4: 8.36525  Sterimol/L: 12.8963 
 
 Surface and Volume Properties
  Accessible surface: 527.411  Positive charged surface: 356.683  Negative charged surface: 170.728  Volume: 304.875
  Hydrophobic surface: 469.628  Hydrophilic surface: 57.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03703225
PUBCHEM-ZINC06391791