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AURORAFEINCHEMIE-ZINC04807159

MMsINC code: MMs00471106

Type: Neutral
Formula: C20H25NO
SMILES:   O=C(NC1CC1c1ccccc1)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C20H25NO/c22-19(21-18-9-17(18)16-4-2-1-3-5-16)20-10-13-6-14(11-20)8-15(7-13)12-20/h1-5,13-15,17-18H,6-12H2,(H,21,22)/t13-,14+,15-,17-,18+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.8348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -5.21552  SlogP: 3.8751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881238  Sterimol/B1: 3.21093  Sterimol/B2: 3.38633  Sterimol/B3: 4.58344
  Sterimol/B4: 4.88328  Sterimol/L: 16.3652 
 
 Surface and Volume Properties
  Accessible surface: 553.235  Positive charged surface: 375.162  Negative charged surface: 178.073  Volume: 309
  Hydrophobic surface: 503.023  Hydrophilic surface: 50.212
 
 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.