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PUBCHEM-ZINC04678938

 MMsINC code: MMs03154127
Type: Neutral
Formula: C16H18ClN3
SMILES:   Clc1ccc(cc1)-c1[nH]ncc1CN(CC=C)CC=C
InChI:   InChI=1/C16H18ClN3/c1-3-9-20(10-4-2)12-14-11-18-19-16(14)13-5-7-15(17)8-6-13/h3-8,11H,1-2,9-10,12H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.794 g/mol  logS: -3.8143  SlogP: 4.1705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13592  Sterimol/B1: 2.36666  Sterimol/B2: 5.00814  Sterimol/B3: 5.31792
  Sterimol/B4: 6.38445  Sterimol/L: 12.9233 
 
 Surface and Volume Properties
  Accessible surface: 504.541  Positive charged surface: 290.046  Negative charged surface: 214.495  Volume: 288
  Hydrophobic surface: 368.544  Hydrophilic surface: 135.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03154128
PUBCHEM-ZINC04678938