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AURORAFEINCHEMIE-ZINC06648458

 MMsINC code: MMs00477189
Type: Neutral
Formula: C23H30N2O3
SMILES:   O(CC)c1ccc(cc1)C(=O)NC(C(C)C)C(=O)Nc1c(cccc1C)CC
InChI:   InChI=1/C23H30N2O3/c1-6-17-10-8-9-16(5)21(17)25-23(27)20(15(3)4)24-22(26)18-11-13-19(14-12-18)28-7-2/h8-15,20H,6-7H2,1-5H3,(H,24,26)(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.504 g/mol  logS: -5.47194  SlogP: 4.34919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468263  Sterimol/B1: 2.20397  Sterimol/B2: 4.83748  Sterimol/B3: 5.1099
  Sterimol/B4: 6.87779  Sterimol/L: 19.0848 
 
 Surface and Volume Properties
  Accessible surface: 672.744  Positive charged surface: 432.393  Negative charged surface: 240.352  Volume: 392.5
  Hydrophobic surface: 557.527  Hydrophilic surface: 115.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.