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KEYORGANICS-ZINC04025551

 MMsINC code: MMs02117606
Type: Neutral
Formula: C17H16N2O
SMILES:   OC(c1ccc(cc1)C)c1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C17H16N2O/c1-13-2-4-14(5-3-13)17(20)15-6-8-16(9-7-15)19-11-10-18-12-19/h2-12,17,20H,1H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.328 g/mol  logS: -3.71981  SlogP: 3.35792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137321  Sterimol/B1: 2.21797  Sterimol/B2: 2.42179  Sterimol/B3: 5.57537
  Sterimol/B4: 5.75436  Sterimol/L: 15.4577 
 
 Surface and Volume Properties
  Accessible surface: 508.467  Positive charged surface: 292.339  Negative charged surface: 216.128  Volume: 268.625
  Hydrophobic surface: 430.345  Hydrophilic surface: 78.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.