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PUBCHEM-ZINC06391808

 MMsINC code: MMs03703240
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0327 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: 0.357652  Sterimol/B1: 1.969  Sterimol/B2: 3.59972  Sterimol/B3: 6.79901
  Sterimol/B4: 8.37617  Sterimol/L: 12.8881 
 
 Surface and Volume Properties
  Accessible surface: 531.694  Positive charged surface: 357.291  Negative charged surface: 174.403  Volume: 304.625
  Hydrophobic surface: 473.149  Hydrophilic surface: 58.545
 
 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:


MMs03703239
PUBCHEM-ZINC06391808