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NCID-ZINC05496228

 MMsINC code: MMs02467634
Type: Neutral
Formula: C30H26N4O4
SMILES:   O1C=2C(=Nc3c1cccc3C(=O)NCCc1ccccc1)C(C(=O)NCCc1ccccc1)=C(N)C
(=O)C=2
InChI:   InChI=1/C30H26N4O4/c31-26-22(35)18-24-28(25(26)30(37)33-17-15-20-10-5-2-6-11-20)34-27-21(12-7-13-23(27)38-24)29(36)32-16-14-19-8-3-1-4-9-19/h1-13,18H,14-17,31H2,(H,32,36)(H,33,37)

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Potential Energy
Epot(MMFF94)=143.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.562 g/mol  logS: -7.66127  SlogP: 3.16224  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.055209  Sterimol/B1: 3.46995  Sterimol/B2: 4.03881  Sterimol/B3: 6.77147
  Sterimol/B4: 9.96704  Sterimol/L: 18.7287 
 
 Surface and Volume Properties
  Accessible surface: 837.698  Positive charged surface: 499.652  Negative charged surface: 338.046  Volume: 480.375
  Hydrophobic surface: 673.059  Hydrophilic surface: 164.639
 
 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.