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PUBCHEM-ZINC06549126

 MMsINC code: MMs03792126
Type: Neutral
Formula: C17H20ClN3
SMILES:   Clc1cc(ccc1)C(N1CCCNCC1)c1ncccc1
InChI:   InChI=1/C17H20ClN3/c18-15-6-3-5-14(13-15)17(16-7-1-2-9-20-16)21-11-4-8-19-10-12-21/h1-3,5-7,9,13,17,19H,4,8,10-12H2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.821 g/mol  logS: -2.77085  SlogP: 3.2152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245142  Sterimol/B1: 2.95815  Sterimol/B2: 3.15339  Sterimol/B3: 5.72552
  Sterimol/B4: 8.65175  Sterimol/L: 11.2645 
 
 Surface and Volume Properties
  Accessible surface: 523.662  Positive charged surface: 344.687  Negative charged surface: 178.975  Volume: 294.125
  Hydrophobic surface: 494.944  Hydrophilic surface: 28.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03792127
PUBCHEM-ZINC06549126