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AURORAFEINCHEMIE-ZINC03428169

 MMsINC code: MMs00456266
Type: Neutral
Formula: C26H28N2O2
SMILES:   O=C(NC(C(C)C)C(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1C
InChI:   InChI=1/C26H28N2O2/c1-18(2)23(27-25(29)22-17-11-10-12-19(22)3)26(30)28-24(20-13-6-4-7-14-20)21-15-8-5-9-16-21/h4-18,23-24H,1-3H3,(H,27,29)(H,28,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -6.44405  SlogP: 4.75072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150721  Sterimol/B1: 3.83067  Sterimol/B2: 4.39454  Sterimol/B3: 5.36097
  Sterimol/B4: 7.81964  Sterimol/L: 16.7789 
 
 Surface and Volume Properties
  Accessible surface: 702.723  Positive charged surface: 406.957  Negative charged surface: 295.766  Volume: 415.875
  Hydrophobic surface: 630.869  Hydrophilic surface: 71.854
 
 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.