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AURORAFEINCHEMIE-ZINC03957586

 MMsINC code: MMs00459043
Type: Neutral
Formula: C18H19NO2
SMILES:   OC=1c2c3n(c4CCC(Cc4c3ccc2)C)C(=O)C=1CC
InChI:   InChI=1/C18H19NO2/c1-3-11-17(20)13-6-4-5-12-14-9-10(2)7-8-15(14)19(16(12)13)18(11)21/h4-6,10,20H,3,7-9H2,1-2H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.355 g/mol  logS: -4.3946  SlogP: 4.09894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430032  Sterimol/B1: 2.11882  Sterimol/B2: 2.15643  Sterimol/B3: 3.958
  Sterimol/B4: 8.29109  Sterimol/L: 13.9026 
 
 Surface and Volume Properties
  Accessible surface: 493.135  Positive charged surface: 330.764  Negative charged surface: 156.989  Volume: 279.375
  Hydrophobic surface: 390.263  Hydrophilic surface: 102.872
 
 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: no related molecules available.