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NCID-ZINC01664319

 MMsINC code: MMs02300602
Type: Neutral
Formula: C10H16NO+
SMILES:   O=C1CC2[N+](C(C1)C1C2C1)(C)C
InChI:   InChI=1/C10H16NO/c1-11(2)9-3-6(12)4-10(11)8-5-7(8)9/h7-10H,3-5H2,1-2H3/q+1/t7-,8+,9+,10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.244 g/mol  logS: -0.25419  SlogP: 0.8126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.532323  Sterimol/B1: 2.30249  Sterimol/B2: 3.60112  Sterimol/B3: 3.62044
  Sterimol/B4: 5.76639  Sterimol/L: 8.60697 
 
 Surface and Volume Properties
  Accessible surface: 337.742  Positive charged surface: 253.416  Negative charged surface: 84.3259  Volume: 172
  Hydrophobic surface: 247.301  Hydrophilic surface: 90.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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.