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ASINEX-ZINC02178091

 MMsINC code: MMs00264477
Type: Neutral
Formula: C16H18N2O
SMILES:   O(CC=C)c1ccccc1CNCc1cccnc1
InChI:   InChI=1/C16H18N2O/c1-2-10-19-16-8-4-3-7-15(16)13-18-12-14-6-5-9-17-11-14/h2-9,11,18H,1,10,12-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.333 g/mol  logS: -2.18175  SlogP: 3.469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100711  Sterimol/B1: 2.49877  Sterimol/B2: 3.13513  Sterimol/B3: 3.76492
  Sterimol/B4: 9.71891  Sterimol/L: 13.402 
 
 Surface and Volume Properties
  Accessible surface: 527.669  Positive charged surface: 347.966  Negative charged surface: 179.703  Volume: 270.75
  Hydrophobic surface: 429.689  Hydrophilic surface: 97.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00264478
ASINEX-ZINC02178091