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ASINEX-ZINC04873954

 MMsINC code: MMs00391458
Type: Neutral
Formula: C22H28N6O
SMILES:   O(C)c1ccc(cc1)Cn1nnnc1C(N1CCN(CC1)CC)c1ccccc1
InChI:   InChI=1/C22H28N6O/c1-3-26-13-15-27(16-14-26)21(19-7-5-4-6-8-19)22-23-24-25-28(22)17-18-9-11-20(29-2)12-10-18/h4-12,21H,3,13-17H2,1-2H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=127.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.507 g/mol  logS: -2.89286  SlogP: 2.8188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852999  Sterimol/B1: 3.73341  Sterimol/B2: 4.49169  Sterimol/B3: 5.10838
  Sterimol/B4: 6.26162  Sterimol/L: 18.5718 
 
 Surface and Volume Properties
  Accessible surface: 651.796  Positive charged surface: 455.917  Negative charged surface: 164.012  Volume: 389.75
  Hydrophobic surface: 583.668  Hydrophilic surface: 68.128
 
 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


MMs00391459
ASINEX-ZINC04873954