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PUBCHEM-ZINC06269487

 MMsINC code: MMs03650210
Type: Neutral
Formula: C16H18ClN3
SMILES:   Clc1ccccc1C(N1CCNCC1)c1cccnc1
InChI:   InChI=1/C16H18ClN3/c17-15-6-2-1-5-14(15)16(13-4-3-7-19-12-13)20-10-8-18-9-11-20/h1-7,12,16,18H,8-11H2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.794 g/mol  logS: -2.41616  SlogP: 2.8251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232076  Sterimol/B1: 2.41109  Sterimol/B2: 2.5739  Sterimol/B3: 5.72172
  Sterimol/B4: 8.91195  Sterimol/L: 11.6511 
 
 Surface and Volume Properties
  Accessible surface: 494.601  Positive charged surface: 339.602  Negative charged surface: 154.999  Volume: 278.5
  Hydrophobic surface: 445.032  Hydrophilic surface: 49.569
 
 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


MMs03650211
PUBCHEM-ZINC06269487