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ENAMINE-ZINC02633257

 MMsINC code: MMs01263763
Type: Ionized
Formula: C9H19N2O+
SMILES:   O=C(N)CC[NH+]1CCC(CC1)C
InChI:   InChI=1/C9H18N2O/c1-8-2-5-11(6-3-8)7-4-9(10)12/h8H,2-7H2,1H3,(H2,10,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.658916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.264 g/mol  logS: -0.89389  SlogP: -0.8234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749983  Sterimol/B1: 2.71571  Sterimol/B2: 3.10329  Sterimol/B3: 3.54568
  Sterimol/B4: 4.30797  Sterimol/L: 13.5335 
 
 Surface and Volume Properties
  Accessible surface: 397.817  Positive charged surface: 326.362  Negative charged surface: 71.4551  Volume: 187.25
  Hydrophobic surface: 245.555  Hydrophilic surface: 152.262
 
 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:


MMs01263762
ENAMINE-ZINC02633257