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ENAMINE-ZINC05938126

 MMsINC code: MMs01647151
Type: Tautomer
Formula: C15H18ClN3
SMILES:   Clc1cc2nccc(N3CCCN(CC3)C)c2cc1
InChI:   InChI=1/C15H18ClN3/c1-18-7-2-8-19(10-9-18)15-5-6-17-14-11-12(16)3-4-13(14)15/h3-6,11H,2,7-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.783 g/mol  logS: -2.88362  SlogP: 3.0301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136461  Sterimol/B1: 3.05393  Sterimol/B2: 4.44528  Sterimol/B3: 4.74835
  Sterimol/B4: 5.63521  Sterimol/L: 14.353 
 
 Surface and Volume Properties
  Accessible surface: 490.517  Positive charged surface: 340.641  Negative charged surface: 145.465  Volume: 266.25
  Hydrophobic surface: 460.221  Hydrophilic surface: 30.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01647150
ENAMINE-ZINC05938126