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PUBCHEM-ZINC06019401

 MMsINC code: MMs03494776
Type: Neutral
Formula: C9H14NP
SMILES:   P(=Nc1ccccc1)(C)(C)C
InChI:   InChI=1/C9H14NP/c1-11(2,3)10-9-7-5-4-6-8-9/h4-8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.192 g/mol  logS: -0.6669  SlogP: 3.5138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174793  Sterimol/B1: 2.35598  Sterimol/B2: 2.91273  Sterimol/B3: 4.95081
  Sterimol/B4: 5.36435  Sterimol/L: 11.4037 
 
 Surface and Volume Properties
  Accessible surface: 376.986  Positive charged surface: 231.094  Negative charged surface: 145.892  Volume: 179.25
  Hydrophobic surface: 310.526  Hydrophilic surface: 66.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.