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NCID-ZINC05541227

 MMsINC code: MMs02471906
Type: Neutral
Formula: C12H22N2P+
SMILES:   [P+](N(C)C)(N(C)C)(CC)c1ccccc1
InChI:   InChI=1/C12H22N2P/c1-6-15(13(2)3,14(4)5)12-10-8-7-9-11-12/h7-11H,6H2,1-5H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.296 g/mol  logS: -0.81817  SlogP: 2.3026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.49475  Sterimol/B1: 2.46348  Sterimol/B2: 2.53997  Sterimol/B3: 5.84508
  Sterimol/B4: 6.8653  Sterimol/L: 11.3438 
 
 Surface and Volume Properties
  Accessible surface: 429.323  Positive charged surface: 343.679  Negative charged surface: 85.644  Volume: 245.75
  Hydrophobic surface: 407.653  Hydrophilic surface: 21.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.