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ASINEX-ZINC04980509

 MMsINC code: MMs00421008
Type: Neutral
Formula: C25H26N4O
SMILES:   O(C)c1ccc(cc1)-c1nn2c(N=C(C=C2N2CCC(CC2)C)c2ccccc2)c1
InChI:   InChI=1/C25H26N4O/c1-18-12-14-28(15-13-18)25-17-22(19-6-4-3-5-7-19)26-24-16-23(27-29(24)25)20-8-10-21(30-2)11-9-20/h3-11,16-18H,12-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.51 g/mol  logS: -6.63872  SlogP: 5.2234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296514  Sterimol/B1: 2.25448  Sterimol/B2: 2.93687  Sterimol/B3: 4.03503
  Sterimol/B4: 12.6848  Sterimol/L: 19.032 
 
 Surface and Volume Properties
  Accessible surface: 702.758  Positive charged surface: 467.442  Negative charged surface: 235.316  Volume: 404.125
  Hydrophobic surface: 633.428  Hydrophilic surface: 69.33
 
 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.