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PUBCHEM-ZINC05833150

MMsINC code: MMs03406584

Type: Neutral
Formula: C15H23NO
SMILES:   Oc1c2CC(N(CCC)CCC)Cc2ccc1
InChI:   InChI=1/C15H23NO/c1-3-8-16(9-4-2)13-10-12-6-5-7-15(17)14(12)11-13/h5-7,13,17H,3-4,8-11H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.355 g/mol  logS: -2.19768  SlogP: 2.98134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665747  Sterimol/B1: 2.18385  Sterimol/B2: 2.46182  Sterimol/B3: 3.66532
  Sterimol/B4: 8.00235  Sterimol/L: 13.5326 
 
 Surface and Volume Properties
  Accessible surface: 489.479  Positive charged surface: 348.095  Negative charged surface: 141.384  Volume: 257
  Hydrophobic surface: 393.582  Hydrophilic surface: 95.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03406585
PUBCHEM-ZINC05833150