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ASINEX-ZINC02955287

 MMsINC code: MMs00281921
Type: Neutral
Formula: C22H30N4O
SMILES:   OC(CN1c2c(N(CCN(CC)CC)C1=N)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C22H30N4O/c1-4-24(5-2)14-15-25-19-8-6-7-9-20(19)26(22(25)23)16-21(27)18-12-10-17(3)11-13-18/h6-13,21,23,27H,4-5,14-16H2,1-3H3/b23-22-/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=93.4234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.509 g/mol  logS: -4.18692  SlogP: 3.72709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363002  Sterimol/B1: 2.34577  Sterimol/B2: 4.60633  Sterimol/B3: 4.69435
  Sterimol/B4: 7.07075  Sterimol/L: 19.6411 
 
 Surface and Volume Properties
  Accessible surface: 663.119  Positive charged surface: 442.521  Negative charged surface: 220.598  Volume: 387
  Hydrophobic surface: 544.579  Hydrophilic surface: 118.54
 
 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: 1
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Ions/Tautomers related molecules


MMs00281922
ASINEX-ZINC02955287