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NCID-ZINC01728458

 MMsINC code: MMs02351804
Type: Neutral
Formula: C6H17N2OP
SMILES:   P(OCC)(N(C)C)N(C)C
InChI:   InChI=1/C6H17N2OP/c1-6-9-10(7(2)3)8(4)5/h6H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.189 g/mol  logS: 0.62075  SlogP: 1.373  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.175161  Sterimol/B1: 3.27305  Sterimol/B2: 3.3601  Sterimol/B3: 4.50563
  Sterimol/B4: 4.62562  Sterimol/L: 10.5883 
 
 Surface and Volume Properties
  Accessible surface: 375.679  Positive charged surface: 351.825  Negative charged surface: 23.8542  Volume: 174.25
  Hydrophobic surface: 340.128  Hydrophilic surface: 35.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.