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PUBCHEM-ZINC02168030

 MMsINC code: MMs02879416
Type: Ionized
Formula: C11H27N2O+
SMILES:   [O-]C(C[NH2+]C(C)(C)C)C[NH2+]C(C)(C)C
InChI:   InChI=1/C11H25N2O/c1-10(2,3)12-7-9(14)8-13-11(4,5)6/h9,12-13H,7-8H2,1-6H3/q-1/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.46667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.35 g/mol  logS: -0.90788  SlogP: -0.4907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108065  Sterimol/B1: 2.56781  Sterimol/B2: 2.70174  Sterimol/B3: 4.12872
  Sterimol/B4: 4.48511  Sterimol/L: 13.6486 
 
 Surface and Volume Properties
  Accessible surface: 470.924  Positive charged surface: 361.057  Negative charged surface: 109.867  Volume: 241.125
  Hydrophobic surface: 331.774  Hydrophilic surface: 139.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  Basic groups: 2
  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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Parent related molecule:


MMs02879415
PUBCHEM-ZINC02168030