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PUBCHEM-ZINC00400994

 MMsINC code: MMs02675606
Type: Neutral
Formula: C15H16N2O2
SMILES:   Oc1ccccc1C=1N=C2N(CCCCC2)C(=O)C=1
InChI:   InChI=1/C15H16N2O2/c18-13-7-4-3-6-11(13)12-10-15(19)17-9-5-1-2-8-14(17)16-12/h3-4,6-7,10,18H,1-2,5,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.305 g/mol  logS: -2.90143  SlogP: 2.5478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500314  Sterimol/B1: 2.61462  Sterimol/B2: 3.40929  Sterimol/B3: 3.96105
  Sterimol/B4: 5.03124  Sterimol/L: 13.9596 
 
 Surface and Volume Properties
  Accessible surface: 462.34  Positive charged surface: 297.901  Negative charged surface: 164.439  Volume: 247.5
  Hydrophobic surface: 381.807  Hydrophilic surface: 80.533
 
 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: no related molecules available.