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ENAMINE-ZINC03883560

 MMsINC code: MMs01526666
Type: Ionized
Formula: C6H13N2O+
SMILES:   O=C(N)C1[NH2+]CCCC1
InChI:   InChI=1/C6H12N2O/c7-6(9)5-3-1-2-4-8-5/h5,8H,1-4H2,(H2,7,9)/p+1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.183 g/mol  logS: -0.3658  SlogP: -1.4124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15046  Sterimol/B1: 2.38579  Sterimol/B2: 2.86351  Sterimol/B3: 2.95915
  Sterimol/B4: 4.89146  Sterimol/L: 10.0334 
 
 Surface and Volume Properties
  Accessible surface: 314.421  Positive charged surface: 255.721  Negative charged surface: 58.7004  Volume: 134.375
  Hydrophobic surface: 174.535  Hydrophilic surface: 139.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01526665
ENAMINE-ZINC03883560