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CHEMBLOCK-ZINC00063038

 MMsINC code: MMs00492791
Type: Neutral
Formula: C13H18NP
SMILES:   P(C(C)C)(C(C)C)c1ccc(cc1)C#N
InChI:   InChI=1/C13H18NP/c1-10(2)15(11(3)4)13-7-5-12(9-14)6-8-13/h5-8,10-11H,1-4H3

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Potential Energy
Epot(MMFF94)=63.9212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.268 g/mol  logS: -2.73537  SlogP: 3.48228  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163575  Sterimol/B1: 2.33076  Sterimol/B2: 3.13135  Sterimol/B3: 4.04941
  Sterimol/B4: 6.66325  Sterimol/L: 13.0318 
 
 Surface and Volume Properties
  Accessible surface: 442.261  Positive charged surface: 263.413  Negative charged surface: 178.848  Volume: 237.375
  Hydrophobic surface: 280.434  Hydrophilic surface: 161.827
 
 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.