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KEYORGANICS-ZINC04052060

 MMsINC code: MMs02119589
Type: Neutral
Formula: C15H16NO2P
SMILES:   P1(Oc2c(NC1(C)C)cccc2)(=O)c1ccccc1
InChI:   InChI=1/C15H16NO2P/c1-15(2)16-13-10-6-7-11-14(13)18-19(15,17)12-8-4-3-5-9-12/h3-11,16H,1-2H3/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.272 g/mol  logS: -3.53844  SlogP: 2.7604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114192  Sterimol/B1: 2.32073  Sterimol/B2: 3.8468  Sterimol/B3: 4.01048
  Sterimol/B4: 7.1574  Sterimol/L: 14.4278 
 
 Surface and Volume Properties
  Accessible surface: 472.925  Positive charged surface: 264.902  Negative charged surface: 208.024  Volume: 261.625
  Hydrophobic surface: 396.86  Hydrophilic surface: 76.065
 
 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.