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BACHEM-ZINC04899559

 MMsINC code: MMs00485033
Type: Ionized
Formula: C7H15N2O+
SMILES:   O=C(N(C)C)C1[NH2+]CCC1
InChI:   InChI=1/C7H14N2O/c1-9(2)7(10)6-4-3-5-8-6/h6,8H,3-5H2,1-2H3/p+1/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.21 g/mol  logS: 0.04795  SlogP: -1.1996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167793  Sterimol/B1: 2.72902  Sterimol/B2: 2.82297  Sterimol/B3: 3.64694
  Sterimol/B4: 4.42018  Sterimol/L: 10.2255 
 
 Surface and Volume Properties
  Accessible surface: 342.188  Positive charged surface: 307.602  Negative charged surface: 34.5863  Volume: 155.875
  Hydrophobic surface: 270.017  Hydrophilic surface: 72.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00485032
BACHEM-ZINC04899559