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NCID-ZINC01709078

 MMsINC code: MMs02336741
Type: Ionized
Formula: C9H23N2O+
SMILES:   [O-]C(C[NH2+]C(C)C)C[NH2+]C(C)C
InChI:   InChI=1/C9H21N2O/c1-7(2)10-5-9(12)6-11-8(3)4/h7-11H,5-6H2,1-4H3/q-1/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-21.4239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.296 g/mol  logS: -0.25346  SlogP: -1.2709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886204  Sterimol/B1: 2.26482  Sterimol/B2: 2.55736  Sterimol/B3: 4.00268
  Sterimol/B4: 5.21844  Sterimol/L: 13.8061 
 
 Surface and Volume Properties
  Accessible surface: 440.367  Positive charged surface: 344.915  Negative charged surface: 95.4512  Volume: 205.5
  Hydrophobic surface: 307.193  Hydrophilic surface: 133.174
 
 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:


MMs02336740
NCID-ZINC01709078