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PUBCHEM-ZINC05781913

 MMsINC code: MMs03383709
Type: Neutral
Formula: C26H24N2O2
SMILES:   O=C1C(=CC2=Nc3c(cccc3)C2(C)C)C(=O)C1\C=C\1/Nc2c(cccc2)C/1(C)
C
InChI:   InChI=1/C26H24N2O2/c1-25(2)17-9-5-7-11-19(17)27-21(25)13-15-23(29)16(24(15)30)14-22-26(3,4)18-10-6-8-12-20(18)28-22/h5-15,27H,1-4H3/b16-14-,21-13-/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=121.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.49 g/mol  logS: -6.26094  SlogP: 5.0319  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0936315  Sterimol/B1: 3.34872  Sterimol/B2: 3.45529  Sterimol/B3: 5.28697
  Sterimol/B4: 7.36667  Sterimol/L: 18.882 
 
 Surface and Volume Properties
  Accessible surface: 690.879  Positive charged surface: 388.98  Negative charged surface: 292.166  Volume: 398.75
  Hydrophobic surface: 512.291  Hydrophilic surface: 178.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.