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ASINEX-ZINC04855652

 MMsINC code: MMs00384482
Type: Neutral
Formula: C22H28N6O2
SMILES:   O(C)c1ccc(cc1)C(N1CCN(CC1)c1ccccc1)c1nnnn1CCOC
InChI:   InChI=1/C22H28N6O2/c1-29-17-16-28-22(23-24-25-28)21(18-8-10-20(30-2)11-9-18)27-14-12-26(13-15-27)19-6-4-3-5-7-19/h3-11,21H,12-17H2,1-2H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=172.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.506 g/mol  logS: -2.76425  SlogP: 2.6016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101336  Sterimol/B1: 2.3558  Sterimol/B2: 3.1826  Sterimol/B3: 6.74765
  Sterimol/B4: 10.193  Sterimol/L: 18.1627 
 
 Surface and Volume Properties
  Accessible surface: 682.705  Positive charged surface: 473.931  Negative charged surface: 176.018  Volume: 402.375
  Hydrophobic surface: 616.861  Hydrophilic surface: 65.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00384483
ASINEX-ZINC04855652