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IBS-ZINC02105813

MMsINC code: MMs01786245

Type: Neutral
Formula: C19H25NO2
SMILES:   O1C(=O)C(CC1CCCCC)Cc1c2c([nH]c1C)cccc2
InChI:   InChI=1/C19H25NO2/c1-3-4-5-8-15-11-14(19(21)22-15)12-17-13(2)20-18-10-7-6-9-16(17)18/h6-7,9-10,14-15,20H,3-5,8,11-12H2,1-2H3/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.7334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.414 g/mol  logS: -4.6131  SlogP: 4.53079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451747  Sterimol/B1: 2.54396  Sterimol/B2: 4.14672  Sterimol/B3: 4.86957
  Sterimol/B4: 5.59344  Sterimol/L: 17.1457 
 
 Surface and Volume Properties
  Accessible surface: 581.077  Positive charged surface: 397.214  Negative charged surface: 181.245  Volume: 316.625
  Hydrophobic surface: 491.602  Hydrophilic surface: 89.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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.