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AURORAFEINCHEMIE-ZINC03314071

 MMsINC code: MMs00455934
Type: Neutral
Formula: C26H26N2O2
SMILES:   O=C(NC(Cc1ccccc1)C(=O)NCC=C)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H26N2O2/c1-2-18-27-25(29)23(19-20-12-6-3-7-13-20)28-26(30)24(21-14-8-4-9-15-21)22-16-10-5-11-17-22/h2-17,23-24H,1,18-19H2,(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)=134.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -5.73311  SlogP: 3.84817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233997  Sterimol/B1: 3.81836  Sterimol/B2: 5.60097  Sterimol/B3: 5.78842
  Sterimol/B4: 6.74394  Sterimol/L: 17.1355 
 
 Surface and Volume Properties
  Accessible surface: 666.413  Positive charged surface: 391.62  Negative charged surface: 274.793  Volume: 406.875
  Hydrophobic surface: 551.963  Hydrophilic surface: 114.45
 
 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.