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PUBCHEM-ZINC02490466

 MMsINC code: MMs02889356
Type: Ionized
Formula: C9H23N2O+
SMILES:   [O-]C(C[NH2+]C(C)(C)C)C[NH2+]CC
InChI:   InChI=1/C9H21N2O/c1-5-10-6-8(12)7-11-9(2,3)4/h8,10-11H,5-7H2,1-4H3/q-1/p+2/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.4939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.296 g/mol  logS: -0.25346  SlogP: -1.2693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967999  Sterimol/B1: 2.4981  Sterimol/B2: 3.25437  Sterimol/B3: 3.61991
  Sterimol/B4: 4.62996  Sterimol/L: 13.5398 
 
 Surface and Volume Properties
  Accessible surface: 434.749  Positive charged surface: 344.336  Negative charged surface: 90.413  Volume: 206.125
  Hydrophobic surface: 299.735  Hydrophilic surface: 135.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  Basic groups: 2
  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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Parent related molecule:


MMs02889355
PUBCHEM-ZINC02490466