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NCID-ZINC05440436

 MMsINC code: MMs02463276
Type: Neutral
Formula: C30H26N4O4
SMILES:   O1C=2C(=Nc3c1c(ccc3C(=O)NCc1ccccc1)C)C(C(=O)NCc1ccccc1)=C(N)
C(=O)C=2C
InChI:   InChI=1/C30H26N4O4/c1-17-13-14-21(29(36)32-15-19-9-5-3-6-10-19)24-27(17)38-28-18(2)26(35)23(31)22(25(28)34-24)30(37)33-16-20-11-7-4-8-12-20/h3-14H,15-16,31H2,1-2H3,(H,32,36)(H,33,37)

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Potential Energy
Epot(MMFF94)=133.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.562 g/mol  logS: -7.71575  SlogP: 4.30862  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0952772  Sterimol/B1: 2.28665  Sterimol/B2: 2.99866  Sterimol/B3: 5.71019
  Sterimol/B4: 14.0695  Sterimol/L: 18.5482 
 
 Surface and Volume Properties
  Accessible surface: 809.935  Positive charged surface: 489.462  Negative charged surface: 320.474  Volume: 476.5
  Hydrophobic surface: 650.445  Hydrophilic surface: 159.49
 
 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.