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ASINEX-ZINC04902545

 MMsINC code: MMs00399463
Type: Tautomer
Formula: C24H21FN6
SMILES:   Fc1ccc(cc1)-c1nn2c(N=C(C=C2NCCCn2ccnc2)c2ccccc2)c1
InChI:   InChI=1/C24H21FN6/c25-20-9-7-19(8-10-20)22-16-24-28-21(18-5-2-1-3-6-18)15-23(31(24)29-22)27-11-4-13-30-14-12-26-17-30/h1-3,5-10,12,14-17,27H,4,11,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.472 g/mol  logS: -5.97734  SlogP: 4.7648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212295  Sterimol/B1: 2.53903  Sterimol/B2: 3.4717  Sterimol/B3: 3.74646
  Sterimol/B4: 13.8368  Sterimol/L: 18.0505 
 
 Surface and Volume Properties
  Accessible surface: 727.151  Positive charged surface: 432.715  Negative charged surface: 294.437  Volume: 394.625
  Hydrophobic surface: 642.001  Hydrophilic surface: 85.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00399462
ASINEX-ZINC04902545