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PUBCHEM-ZINC06024380

 MMsINC code: MMs03499300
Type: Neutral
Formula: C14H18ClN3
SMILES:   Clc1ccc(cc1)-c1[nH]ncc1CNCCCC
InChI:   InChI=1/C14H18ClN3/c1-2-3-8-16-9-12-10-17-18-14(12)11-4-6-13(15)7-5-11/h4-7,10,16H,2-3,8-9H2,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.772 g/mol  logS: -3.73509  SlogP: 3.8862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637792  Sterimol/B1: 2.33444  Sterimol/B2: 3.70797  Sterimol/B3: 6.02437
  Sterimol/B4: 6.4839  Sterimol/L: 13.7997 
 
 Surface and Volume Properties
  Accessible surface: 512.632  Positive charged surface: 320.415  Negative charged surface: 192.217  Volume: 263.75
  Hydrophobic surface: 410.72  Hydrophilic surface: 101.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03499301
PUBCHEM-ZINC06024380