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PUBCHEM-ZINC06423845

 MMsINC code: MMs03723548
Type: Neutral
Formula: C14H16ClN3
SMILES:   Clc1ccc(cc1)-c1[nH]ncc1CN1CCCC1
InChI:   InChI=1/C14H16ClN3/c15-13-5-3-11(4-6-13)14-12(9-16-17-14)10-18-7-1-2-8-18/h3-6,9H,1-2,7-8,10H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.756 g/mol  logS: -3.37422  SlogP: 3.5923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215434  Sterimol/B1: 2.50289  Sterimol/B2: 4.7261  Sterimol/B3: 5.41222
  Sterimol/B4: 5.6732  Sterimol/L: 12.3829 
 
 Surface and Volume Properties
  Accessible surface: 479.862  Positive charged surface: 305.095  Negative charged surface: 174.767  Volume: 254.625
  Hydrophobic surface: 414.718  Hydrophilic surface: 65.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs03723549
PUBCHEM-ZINC06423845