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PUBCHEM-ZINC02542540

 MMsINC code: MMs02896754
Type: Neutral
Formula: C26H23N5O3
SMILES:   O(C)c1ccccc1NC(=O)C(=O)N\N=C\c1cn(nc1-c1cc(ccc1)C)-c1ccccc1
InChI:   InChI=1/C26H23N5O3/c1-18-9-8-10-19(15-18)24-20(17-31(30-24)21-11-4-3-5-12-21)16-27-29-26(33)25(32)28-22-13-6-7-14-23(22)34-2/h3-17H,1-2H3,(H,28,32)(H,29,33)/b27-16+

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Potential Energy
Epot(MMFF94)=168.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.502 g/mol  logS: -6.84007  SlogP: 3.94512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017935  Sterimol/B1: 2.1216  Sterimol/B2: 2.89367  Sterimol/B3: 4.26461
  Sterimol/B4: 10.4708  Sterimol/L: 22.2918 
 
 Surface and Volume Properties
  Accessible surface: 775.322  Positive charged surface: 477.179  Negative charged surface: 298.144  Volume: 433.875
  Hydrophobic surface: 634.585  Hydrophilic surface: 140.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.