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PUBCHEM-ZINC05139302

 MMsINC code: MMs03211286
Type: Neutral
Formula: C15H22ClN3
SMILES:   Clc1cc2nc(n(c2cc1)CCCN(CC)CC)C
InChI:   InChI=1/C15H22ClN3/c1-4-18(5-2)9-6-10-19-12(3)17-14-11-13(16)7-8-15(14)19/h7-8,11H,4-6,9-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.815 g/mol  logS: -3.17925  SlogP: 3.99642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11922  Sterimol/B1: 2.66156  Sterimol/B2: 2.70872  Sterimol/B3: 4.9723
  Sterimol/B4: 7.6861  Sterimol/L: 14.8251 
 
 Surface and Volume Properties
  Accessible surface: 544.834  Positive charged surface: 338.875  Negative charged surface: 205.959  Volume: 288.125
  Hydrophobic surface: 474.788  Hydrophilic surface: 70.046
 
 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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Ions/Tautomers related molecules


MMs03211287
PUBCHEM-ZINC05139302