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OAKWOOD-ZINC04290303

 MMsINC code: MMs02550917
Type: Tautomer
Formula: C9H20N2+2
SMILES:   [NH2+]1C2CC([NH+](C2)CC(C)C)C1
InChI:   InChI=1/C9H18N2/c1-7(2)5-11-6-8-3-9(11)4-10-8/h7-10H,3-6H2,1-2H3/p+2/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.273 g/mol  logS: -0.43679  SlogP: -1.7548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217101  Sterimol/B1: 2.35858  Sterimol/B2: 2.99509  Sterimol/B3: 4.10429
  Sterimol/B4: 4.8675  Sterimol/L: 10.5836 
 
 Surface and Volume Properties
  Accessible surface: 369.857  Positive charged surface: 322.622  Negative charged surface: 47.235  Volume: 183.25
  Hydrophobic surface: 264.27  Hydrophilic surface: 105.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02550916
OAKWOOD-ZINC04290303