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PUBCHEM-ZINC03599273

 MMsINC code: MMs03018633
Type: Neutral
Formula: C9H20N2O
SMILES:   O=C(NC(CCC)CCC)NC
InChI:   InChI=1/C9H20N2O/c1-4-6-8(7-5-2)11-9(12)10-3/h8H,4-7H2,1-3H3,(H2,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.2548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.272 g/mol  logS: -1.69273  SlogP: 1.8842  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0957744  Sterimol/B1: 2.76485  Sterimol/B2: 2.96645  Sterimol/B3: 4.82869
  Sterimol/B4: 5.82627  Sterimol/L: 11.4447 
 
 Surface and Volume Properties
  Accessible surface: 424.779  Positive charged surface: 349.344  Negative charged surface: 75.4346  Volume: 194.75
  Hydrophobic surface: 324.251  Hydrophilic surface: 100.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.