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NCID-ZINC01706242

 MMsINC code: MMs02334605
Type: Tautomer
Formula: C16H22ClN3
SMILES:   Clc1cc2nccc(NCCCNCC(C)C)c2cc1
InChI:   InChI=1/C16H22ClN3/c1-12(2)11-18-7-3-8-19-15-6-9-20-16-10-13(17)4-5-14(15)16/h4-6,9-10,12,18H,3,7-8,11H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.826 g/mol  logS: -3.20363  SlogP: 3.9358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182841  Sterimol/B1: 2.39355  Sterimol/B2: 3.36181  Sterimol/B3: 3.63657
  Sterimol/B4: 6.54039  Sterimol/L: 19.3148 
 
 Surface and Volume Properties
  Accessible surface: 577.465  Positive charged surface: 375.798  Negative charged surface: 196.39  Volume: 297.25
  Hydrophobic surface: 493.691  Hydrophilic surface: 83.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02334604
NCID-ZINC01706242