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CHEMBRIDGE-ZINC02461957

 MMsINC code: MMs00709491
Type: Neutral
Formula: C32H26N4O2
SMILES:   O=C(N\C(=C/c1n(nc(c1)-c1ccccc1)-c1ccccc1)\C(=O)NCc1ccccc1)c1
ccccc1
InChI:   InChI=1/C32H26N4O2/c37-31(26-17-9-3-10-18-26)34-30(32(38)33-23-24-13-5-1-6-14-24)22-28-21-29(25-15-7-2-8-16-25)35-36(28)27-19-11-4-12-20-27/h1-22H,23H2,(H,33,38)(H,34,37)/b30-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.586 g/mol  logS: -8.51276  SlogP: 5.893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172943  Sterimol/B1: 2.36047  Sterimol/B2: 3.385  Sterimol/B3: 7.55405
  Sterimol/B4: 9.98387  Sterimol/L: 18.9807 
 
 Surface and Volume Properties
  Accessible surface: 816.032  Positive charged surface: 451.505  Negative charged surface: 364.527  Volume: 494
  Hydrophobic surface: 761.044  Hydrophilic surface: 54.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00709492
CHEMBRIDGE-ZINC02461957