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ASINEX-ZINC00847171

 MMsINC code: MMs00190858
Type: Neutral
Formula: C25H20N4O2
SMILES:   O1c2n(nc(c2C(C(C#N)=C1N)c1c2c(ccc1O)cccc2)C)Cc1ccccc1
InChI:   InChI=1/C25H20N4O2/c1-15-21-23(22-18-10-6-5-9-17(18)11-12-20(22)30)19(13-26)24(27)31-25(21)29(28-15)14-16-7-3-2-4-8-16/h2-12,23,30H,14,27H2,1H3/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=115.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.461 g/mol  logS: -6.52598  SlogP: 4.5832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231277  Sterimol/B1: 2.4129  Sterimol/B2: 3.43917  Sterimol/B3: 7.33527
  Sterimol/B4: 7.39872  Sterimol/L: 15.6337 
 
 Surface and Volume Properties
  Accessible surface: 644.836  Positive charged surface: 371.555  Negative charged surface: 267.304  Volume: 389.125
  Hydrophobic surface: 493.922  Hydrophilic surface: 150.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.