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NCID-ZINC05551303

 MMsINC code: MMs02474245
Type: Neutral
Formula: C15H22NO+
SMILES:   OC1C2[N+](C(CC1)CC2)(Cc1ccccc1)C
InChI:   InChI=1/C15H22NO/c1-16(11-12-5-3-2-4-6-12)13-7-9-14(16)15(17)10-8-13/h2-6,13-15,17H,7-11H2,1H3/q+1/t13-,14+,15+,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.347 g/mol  logS: -2.02817  SlogP: 2.5853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197152  Sterimol/B1: 2.301  Sterimol/B2: 3.68048  Sterimol/B3: 4.05683
  Sterimol/B4: 5.6578  Sterimol/L: 12.9038 
 
 Surface and Volume Properties
  Accessible surface: 434.644  Positive charged surface: 307.864  Negative charged surface: 126.78  Volume: 243
  Hydrophobic surface: 369.42  Hydrophilic surface: 65.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.