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PUBCHEM-ZINC06020572

 MMsINC code: MMs03495663
Type: Neutral
Formula: C14H18ClN3
SMILES:   Clc1cc2nccc(NC(CCCN)C)c2cc1
InChI:   InChI=1/C14H18ClN3/c1-10(3-2-7-16)18-13-6-8-17-14-9-11(15)4-5-12(13)14/h4-6,8-10H,2-3,7,16H2,1H3,(H,17,18)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.772 g/mol  logS: -2.92628  SlogP: 3.4275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125367  Sterimol/B1: 2.15893  Sterimol/B2: 2.49623  Sterimol/B3: 4.96246
  Sterimol/B4: 7.38909  Sterimol/L: 14.167 
 
 Surface and Volume Properties
  Accessible surface: 503.771  Positive charged surface: 320.172  Negative charged surface: 177.982  Volume: 261.125
  Hydrophobic surface: 390.358  Hydrophilic surface: 113.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03495664
PUBCHEM-ZINC06020572