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NCID-ZINC05440402

 MMsINC code: MMs02463266
Type: Neutral
Formula: C32H30N4O4
SMILES:   O1C=2C(=Nc3c1c(ccc3C(=O)NCCc1ccccc1)C)C(C(=O)NCCc1ccccc1)=C(
N)C(=O)C=2C
InChI:   InChI=1/C32H30N4O4/c1-19-13-14-23(31(38)34-17-15-21-9-5-3-6-10-21)26-29(19)40-30-20(2)28(37)25(33)24(27(30)36-26)32(39)35-18-16-22-11-7-4-8-12-22/h3-14H,15-18,33H2,1-2H3,(H,34,38)(H,35,39)

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Potential Energy
Epot(MMFF94)=151.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.616 g/mol  logS: -7.83869  SlogP: 3.86076  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0475412  Sterimol/B1: 2.59355  Sterimol/B2: 3.00822  Sterimol/B3: 4.90957
  Sterimol/B4: 12.0815  Sterimol/L: 18.9558 
 
 Surface and Volume Properties
  Accessible surface: 880.849  Positive charged surface: 539.94  Negative charged surface: 340.91  Volume: 515.75
  Hydrophobic surface: 727.414  Hydrophilic surface: 153.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.