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ASINEX-ZINC04872612

 MMsINC code: MMs00390952
Type: Neutral
Formula: C22H32N6O3
SMILES:   O1CCCC1Cn1nnnc1C(N1CCN(CC1)CC=C)c1ccc(OC)cc1OC
InChI:   InChI=1/C22H32N6O3/c1-4-9-26-10-12-27(13-11-26)21(19-8-7-17(29-2)15-20(19)30-3)22-23-24-25-28(22)16-18-6-5-14-31-18/h4,7-8,15,18,21H,1,5-6,9-14,16H2,2-3H3/t18-,21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.537 g/mol  logS: -2.03938  SlogP: 2.1242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158682  Sterimol/B1: 2.06989  Sterimol/B2: 3.5953  Sterimol/B3: 5.88593
  Sterimol/B4: 11.0006  Sterimol/L: 16.9017 
 
 Surface and Volume Properties
  Accessible surface: 701.365  Positive charged surface: 516.697  Negative charged surface: 151.954  Volume: 420.5
  Hydrophobic surface: 592.995  Hydrophilic surface: 108.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00390953
ASINEX-ZINC04872612