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PUBCHEM-ZINC01394467

 MMsINC code: MMs02800835
Type: Ionized
Formula: C10H17N2O+
SMILES:   OC(CC[NH+](C)C)c1cccnc1
InChI:   InChI=1/C10H16N2O/c1-12(2)7-5-10(13)9-4-3-6-11-8-9/h3-4,6,8,10,13H,5,7H2,1-2H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.259 g/mol  logS: 0.02697  SlogP: -0.2549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996834  Sterimol/B1: 1.98252  Sterimol/B2: 3.22627  Sterimol/B3: 3.56747
  Sterimol/B4: 5.51975  Sterimol/L: 13.4313 
 
 Surface and Volume Properties
  Accessible surface: 415.982  Positive charged surface: 349.742  Negative charged surface: 66.2405  Volume: 198.25
  Hydrophobic surface: 300.586  Hydrophilic surface: 115.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02800834
PUBCHEM-ZINC01394467