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ASINEX-ZINC02945791

 MMsINC code: MMs00281687
Type: Neutral
Formula: C26H18N4O
SMILES:   o1c2N=Cn3nc(nc3-c2c(c1-c1ccccc1)-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C26H18N4O/c1-17-12-14-20(15-13-17)24-28-25-22-21(18-8-4-2-5-9-18)23(19-10-6-3-7-11-19)31-26(22)27-16-30(25)29-24/h2-16H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.457 g/mol  logS: -11.0108  SlogP: 6.36902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335127  Sterimol/B1: 3.40323  Sterimol/B2: 3.59664  Sterimol/B3: 4.75121
  Sterimol/B4: 7.86805  Sterimol/L: 19.4099 
 
 Surface and Volume Properties
  Accessible surface: 671.597  Positive charged surface: 403.701  Negative charged surface: 267.896  Volume: 389.875
  Hydrophobic surface: 570.266  Hydrophilic surface: 101.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.