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NCID-ZINC01674529

 MMsINC code: MMs02310072
Type: Neutral
Formula: C9H15N2O+
SMILES:   O=C(C[N+](C)(C)C)c1[nH]ccc1
InChI:   InChI=1/C9H14N2O/c1-11(2,3)7-9(12)8-5-4-6-10-8/h4-6H,7H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.232 g/mol  logS: -0.05344  SlogP: 0.9036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109808  Sterimol/B1: 2.40311  Sterimol/B2: 2.86733  Sterimol/B3: 4.08512
  Sterimol/B4: 4.72462  Sterimol/L: 11.9272 
 
 Surface and Volume Properties
  Accessible surface: 374.269  Positive charged surface: 284.534  Negative charged surface: 89.7348  Volume: 178
  Hydrophobic surface: 251.999  Hydrophilic surface: 122.27
 
 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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Ions/Tautomers related molecules: no related molecules available.