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NCID-ZINC01710012

 MMsINC code: MMs02337284
Type: Neutral
Formula: C10H18NO+
SMILES:   O=C1CC2[N+](C(C1)CCC2)(C)C
InChI:   InChI=1/C10H18NO/c1-11(2)8-4-3-5-9(11)7-10(12)6-8/h8-9H,3-7H2,1-2H3/q+1/t8-,9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.26 g/mol  logS: -0.35623  SlogP: 1.3468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.681903  Sterimol/B1: 2.274  Sterimol/B2: 3.61849  Sterimol/B3: 3.63074
  Sterimol/B4: 5.24073  Sterimol/L: 8.19793 
 
 Surface and Volume Properties
  Accessible surface: 339.5  Positive charged surface: 263.627  Negative charged surface: 75.873  Volume: 175.375
  Hydrophobic surface: 270.149  Hydrophilic surface: 69.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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.