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ASINEX-ZINC00350133

 MMsINC code: MMs00122399
Type: Neutral
Formula: C17H20ClN3
SMILES:   Clc1ccc(cc1)CN1CCN(CC1)Cc1ccncc1
InChI:   InChI=1/C17H20ClN3/c18-17-3-1-15(2-4-17)13-20-9-11-21(12-10-20)14-16-5-7-19-8-6-16/h1-8H,9-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.821 g/mol  logS: -2.54711  SlogP: 3.5856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091471  Sterimol/B1: 2.89835  Sterimol/B2: 4.02812  Sterimol/B3: 4.32315
  Sterimol/B4: 5.52585  Sterimol/L: 15.817 
 
 Surface and Volume Properties
  Accessible surface: 549.237  Positive charged surface: 377.825  Negative charged surface: 171.412  Volume: 300.375
  Hydrophobic surface: 518.673  Hydrophilic surface: 30.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00122400
ASINEX-ZINC00350133