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PUBCHEM-ZINC02042694

 MMsINC code: MMs02863728
Type: Neutral
Formula: C16H22ClN3
SMILES:   Clc1cc2nccc(NC(CCCNCC)C)c2cc1
InChI:   InChI=1/C16H22ClN3/c1-3-18-9-4-5-12(2)20-15-8-10-19-16-11-13(17)6-7-14(15)16/h6-8,10-12,18H,3-5,9H2,1-2H3,(H,19,20)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.826 g/mol  logS: -3.32907  SlogP: 4.0783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984396  Sterimol/B1: 3.35829  Sterimol/B2: 4.19848  Sterimol/B3: 4.44482
  Sterimol/B4: 7.61937  Sterimol/L: 15.967 
 
 Surface and Volume Properties
  Accessible surface: 571.738  Positive charged surface: 372.188  Negative charged surface: 194.372  Volume: 294.875
  Hydrophobic surface: 485.228  Hydrophilic surface: 86.51
 
 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


MMs02863729
PUBCHEM-ZINC02042694