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CHEMBRIDGE-ZINC00838892

 MMsINC code: MMs00644702
Type: Neutral
Formula: C27H20N2O4
SMILES:   O1c2c(cccc2)C(C(C=C2C(=O)NC(=O)NC2=O)=C1c1ccccc1)c1ccccc1C
InChI:   InChI=1/C27H20N2O4/c1-16-9-5-6-12-18(16)23-19-13-7-8-14-22(19)33-24(17-10-3-2-4-11-17)20(23)15-21-25(30)28-27(32)29-26(21)31/h2-15,23H,1H3,(H2,28,29,30,31,32)/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=91.7545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.467 g/mol  logS: -7.85724  SlogP: 4.22302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.438401  Sterimol/B1: 4.4359  Sterimol/B2: 5.21211  Sterimol/B3: 5.69581
  Sterimol/B4: 8.00556  Sterimol/L: 13.1064 
 
 Surface and Volume Properties
  Accessible surface: 652.072  Positive charged surface: 349.565  Negative charged surface: 302.508  Volume: 405.5
  Hydrophobic surface: 489.804  Hydrophilic surface: 162.268
 
 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.