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PUBCHEM-ZINC03622079

 MMsINC code: MMs03024523
Type: Neutral
Formula: C17H22ClN3
SMILES:   Clc1cc2nccc(NCC3CCN(CC3)CC)c2cc1
InChI:   InChI=1/C17H22ClN3/c1-2-21-9-6-13(7-10-21)12-20-16-5-8-19-17-11-14(18)3-4-15(16)17/h3-5,8,11,13H,2,6-7,9-10,12H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.837 g/mol  logS: -3.35798  SlogP: 4.032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436429  Sterimol/B1: 2.38825  Sterimol/B2: 3.72946  Sterimol/B3: 4.47074
  Sterimol/B4: 6.27912  Sterimol/L: 17.1703 
 
 Surface and Volume Properties
  Accessible surface: 562.462  Positive charged surface: 374.175  Negative charged surface: 182.64  Volume: 301.375
  Hydrophobic surface: 512.359  Hydrophilic surface: 50.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03024524
PUBCHEM-ZINC03622079