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AURORAFEINCHEMIE-ZINC02411887

 MMsINC code: MMs00453203
Type: Neutral
Formula: C22H28N2O3
SMILES:   O(C(=O)C(NC(=O)NCC(c1ccccc1)c1ccccc1)CC(C)C)C
InChI:   InChI=1/C22H28N2O3/c1-16(2)14-20(21(25)27-3)24-22(26)23-15-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19-20H,14-15H2,1-3H3,(H2,23,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -5.04375  SlogP: 3.7054  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0986698  Sterimol/B1: 3.70163  Sterimol/B2: 4.00267  Sterimol/B3: 4.52906
  Sterimol/B4: 8.86323  Sterimol/L: 16.4329 
 
 Surface and Volume Properties
  Accessible surface: 697.544  Positive charged surface: 456.8  Negative charged surface: 240.743  Volume: 378.25
  Hydrophobic surface: 580.918  Hydrophilic surface: 116.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.