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PUBCHEM-ZINC03106046

 MMsINC code: MMs02994703
Type: Neutral
Formula: C16H16N2O
SMILES:   O(CCCn1ccnc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C16H16N2O/c1-2-5-15-12-16(7-6-14(15)4-1)19-11-3-9-18-10-8-17-13-18/h1-2,4-8,10,12-13H,3,9,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.317 g/mol  logS: -3.80748  SlogP: 3.7718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273469  Sterimol/B1: 3.44437  Sterimol/B2: 3.76938  Sterimol/B3: 3.96478
  Sterimol/B4: 4.35792  Sterimol/L: 17.7562 
 
 Surface and Volume Properties
  Accessible surface: 517.134  Positive charged surface: 336.743  Negative charged surface: 169.319  Volume: 259.125
  Hydrophobic surface: 475.354  Hydrophilic surface: 41.78
 
 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.