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ENAMINE-ZINC02649918

 MMsINC code: MMs01274675
Type: Ionized
Formula: C7H17N2O+
SMILES:   O=C(NC(C)C)C[NH2+]CC
InChI:   InChI=1/C7H16N2O/c1-4-8-5-7(10)9-6(2)3/h6,8H,4-5H2,1-3H3,(H,9,10)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.6063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.226 g/mol  logS: -0.48729  SlogP: -0.9057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595456  Sterimol/B1: 2.65658  Sterimol/B2: 3.22944  Sterimol/B3: 3.28507
  Sterimol/B4: 3.64858  Sterimol/L: 13.3157 
 
 Surface and Volume Properties
  Accessible surface: 389.686  Positive charged surface: 307.353  Negative charged surface: 82.3332  Volume: 167.375
  Hydrophobic surface: 247.202  Hydrophilic surface: 142.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs01274674
ENAMINE-ZINC02649918