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PUBCHEM-ZINC03642651

 MMsINC code: MMs03031906
Type: Ionized
Formula: C10H17N2O+
SMILES:   O=C1N(CCC1)CC#CC[NH+](C)C
InChI:   InChI=1/C10H16N2O/c1-11(2)7-3-4-8-12-9-5-6-10(12)13/h5-9H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.967529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.259 g/mol  logS: -0.69139  SlogP: -1.24329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143523  Sterimol/B1: 2.48253  Sterimol/B2: 3.40166  Sterimol/B3: 4.71673
  Sterimol/B4: 4.77989  Sterimol/L: 12.1253 
 
 Surface and Volume Properties
  Accessible surface: 420.911  Positive charged surface: 350.55  Negative charged surface: 70.3606  Volume: 201.125
  Hydrophobic surface: 294.633  Hydrophilic surface: 126.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03031905
PUBCHEM-ZINC03642651