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PUBCHEM-ZINC00364047

MMsINC code: MMs02663452

Type: Neutral
Formula: C19H23NO
SMILES:   O=C(NC(CC(C)C)C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C19H23NO/c1-14(2)13-15(3)20-19(21)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,14-15H,13H2,1-3H3,(H,20,21)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.399 g/mol  logS: -5.84402  SlogP: 4.518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641904  Sterimol/B1: 2.12047  Sterimol/B2: 3.79729  Sterimol/B3: 4.48467
  Sterimol/B4: 6.76567  Sterimol/L: 17.0666 
 
 Surface and Volume Properties
  Accessible surface: 566.508  Positive charged surface: 324.033  Negative charged surface: 231.729  Volume: 304.125
  Hydrophobic surface: 476.441  Hydrophilic surface: 90.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.