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AURORAFEINCHEMIE-ZINC03999452

 MMsINC code: MMs00460078
Type: Neutral
Formula: C21H30N2O3
SMILES:   O1CC2(COC(=O)NC(C)C)C(C(C1c1cccnc1)C(=CC2C)C)C
InChI:   InChI=1/C21H30N2O3/c1-13(2)23-20(24)26-12-21-11-25-19(17-7-6-8-22-10-17)18(16(21)5)14(3)9-15(21)4/h6-10,13,15-16,18-19H,11-12H2,1-5H3,(H,23,24)/t15-,16+,18+,19+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.482 g/mol  logS: -3.10215  SlogP: 4.2177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958208  Sterimol/B1: 2.35766  Sterimol/B2: 3.41954  Sterimol/B3: 4.63173
  Sterimol/B4: 6.93903  Sterimol/L: 18.3732 
 
 Surface and Volume Properties
  Accessible surface: 610.802  Positive charged surface: 443.513  Negative charged surface: 167.29  Volume: 363.5
  Hydrophobic surface: 460.39  Hydrophilic surface: 150.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.