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AURORAFEINCHEMIE-ZINC02123691

 MMsINC code: MMs00450906
Type: Neutral
Formula: C21H24N2O3
SMILES:   O=C1N2C3C4(CC(C5(Nc6c(C35C1)cccc6)CC4)C(OC)=O)CCC2
InChI:   InChI=1/C21H24N2O3/c1-26-17(25)14-11-19-7-4-10-23-16(24)12-20(18(19)23)13-5-2-3-6-15(13)22-21(14,20)9-8-19/h2-3,5-6,14,18,22H,4,7-12H2,1H3/t14-,18+,19-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -2.78258  SlogP: 2.4565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280294  Sterimol/B1: 2.42497  Sterimol/B2: 3.51207  Sterimol/B3: 4.48566
  Sterimol/B4: 8.57683  Sterimol/L: 13.0413 
 
 Surface and Volume Properties
  Accessible surface: 529.638  Positive charged surface: 379.519  Negative charged surface: 150.119  Volume: 323.625
  Hydrophobic surface: 442.293  Hydrophilic surface: 87.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.