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PUBCHEM-ZINC06257034

 MMsINC code: MMs03642599
Type: Ionized
Formula: C17H21ClN3+
SMILES:   Clc1ccc(cc1)C([NH+]1CCNCC1)c1ncccc1C
InChI:   InChI=1/C17H20ClN3/c1-13-3-2-8-20-16(13)17(21-11-9-19-10-12-21)14-4-6-15(18)7-5-14/h2-8,17,19H,9-12H2,1H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.829 g/mol  logS: -2.70516  SlogP: 1.71642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292032  Sterimol/B1: 2.29726  Sterimol/B2: 4.70474  Sterimol/B3: 5.8812
  Sterimol/B4: 8.28987  Sterimol/L: 11.3017 
 
 Surface and Volume Properties
  Accessible surface: 537.997  Positive charged surface: 356.987  Negative charged surface: 181.01  Volume: 304.5
  Hydrophobic surface: 497.08  Hydrophilic surface: 40.917
 
 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:


MMs03642598
PUBCHEM-ZINC06257034