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PUBCHEM-ZINC00207170

 MMsINC code: MMs02639470
Type: Neutral
Formula: C16H18ClN3
SMILES:   Clc1ccccc1CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C16H18ClN3/c17-15-6-2-1-5-14(15)13-19-9-11-20(12-10-19)16-7-3-4-8-18-16/h1-8H,9-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.794 g/mol  logS: -2.91433  SlogP: 3.3236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103323  Sterimol/B1: 2.52159  Sterimol/B2: 3.3607  Sterimol/B3: 4.40116
  Sterimol/B4: 5.82871  Sterimol/L: 15.4581 
 
 Surface and Volume Properties
  Accessible surface: 518.939  Positive charged surface: 343.295  Negative charged surface: 175.644  Volume: 281.625
  Hydrophobic surface: 488.203  Hydrophilic surface: 30.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02639471
PUBCHEM-ZINC00207170