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PUBCHEM-ZINC01468214

 MMsINC code: MMs02810362
Type: Neutral
Formula: C15H16N2O
SMILES:   O=C/1N=C2N(CCCCC2)\C\1=C\c1ccccc1
InChI:   InChI=1/C15H16N2O/c18-15-13(11-12-7-3-1-4-8-12)17-10-6-2-5-9-14(17)16-15/h1,3-4,7-8,11H,2,5-6,9-10H2/b13-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.306 g/mol  logS: -3.26338  SlogP: 2.8422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488339  Sterimol/B1: 2.7978  Sterimol/B2: 3.16977  Sterimol/B3: 3.6189
  Sterimol/B4: 4.14271  Sterimol/L: 14.5266 
 
 Surface and Volume Properties
  Accessible surface: 454.032  Positive charged surface: 290.76  Negative charged surface: 163.273  Volume: 239.875
  Hydrophobic surface: 389.123  Hydrophilic surface: 64.909
 
 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: no related molecules available.