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PUBCHEM-ZINC05453940

 MMsINC code: MMs03273704
Type: Neutral
Formula: C6H15N2O2P
SMILES:   P1(OCCN1)(=O)N(CC)CC
InChI:   InChI=1/C6H15N2O2P/c1-3-8(4-2)11(9)7-5-6-10-11/h3-6H2,1-2H3,(H,7,9)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.1004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.172 g/mol  logS: 0.36976  SlogP: -0.0141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155167  Sterimol/B1: 2.26406  Sterimol/B2: 2.39703  Sterimol/B3: 4.48229
  Sterimol/B4: 6.29363  Sterimol/L: 10.2456 
 
 Surface and Volume Properties
  Accessible surface: 367.003  Positive charged surface: 282.225  Negative charged surface: 84.7781  Volume: 168.5
  Hydrophobic surface: 266.866  Hydrophilic surface: 100.137
 
 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.