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ASINEX-ZINC04540718

 MMsINC code: MMs00350724
Type: Neutral
Formula: C22H24N4O3
SMILES:   O(CCC)c1ccc2c(cccc2)c1C(c1c([nH]nc1O)C)c1c([nH]nc1O)C
InChI:   InChI=1/C22H24N4O3/c1-4-11-29-16-10-9-14-7-5-6-8-15(14)19(16)20(17-12(2)23-25-21(17)27)18-13(3)24-26-22(18)28/h5-10,20H,4,11H2,1-3H3,(H2,23,25,27)(H2,24,26,28)

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Potential Energy
Epot(MMFF94)=129.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.459 g/mol  logS: -4.68499  SlogP: 4.28304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.338784  Sterimol/B1: 4.2527  Sterimol/B2: 4.71269  Sterimol/B3: 6.43396
  Sterimol/B4: 6.91878  Sterimol/L: 14.4111 
 
 Surface and Volume Properties
  Accessible surface: 591.923  Positive charged surface: 376.123  Negative charged surface: 210.093  Volume: 370.875
  Hydrophobic surface: 402.775  Hydrophilic surface: 189.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs00350725
ASINEX-ZINC04540718


MMs00350726
ASINEX-ZINC04540718