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NCID-ZINC05431098

 MMsINC code: MMs02460924
Type: Neutral
Formula: C13H19NP+
SMILES:   [P+](CCC#N)(CCC)(C)c1ccccc1
InChI:   InChI=1/C13H19NP/c1-3-11-15(2,12-7-10-14)13-8-5-4-6-9-13/h4-6,8-9H,3,7,11-12H2,1-2H3/q+1/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=32.9051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.276 g/mol  logS: -1.73349  SlogP: 3.28298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296049  Sterimol/B1: 2.29983  Sterimol/B2: 3.60293  Sterimol/B3: 4.17942
  Sterimol/B4: 9.25341  Sterimol/L: 12.5513 
 
 Surface and Volume Properties
  Accessible surface: 464.417  Positive charged surface: 293.143  Negative charged surface: 171.275  Volume: 245.25
  Hydrophobic surface: 345.541  Hydrophilic surface: 118.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.