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ASINEX-ZINC04847447

 MMsINC code: MMs00377377
Type: Neutral
Formula: C22H30N6O3
SMILES:   O(C)c1cc2NC(=O)C(=Cc2cc1)CN(Cc1nnnn1CCOC)C1CCCCC1
InChI:   InChI=1/C22H30N6O3/c1-30-11-10-28-21(24-25-26-28)15-27(18-6-4-3-5-7-18)14-17-12-16-8-9-19(31-2)13-20(16)23-22(17)29/h8-9,12-13,18H,3-7,10-11,14-15H2,1-2H3,(H,23,29)

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Potential Energy
Epot(MMFF94)=86.3667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.521 g/mol  logS: -3.23114  SlogP: 3.0313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112695  Sterimol/B1: 2.50618  Sterimol/B2: 4.23326  Sterimol/B3: 6.25446
  Sterimol/B4: 7.76415  Sterimol/L: 19.2292 
 
 Surface and Volume Properties
  Accessible surface: 703.717  Positive charged surface: 504.68  Negative charged surface: 166.373  Volume: 407.375
  Hydrophobic surface: 592.876  Hydrophilic surface: 110.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs00377378
ASINEX-ZINC04847447