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ASINEX-ZINC00903611

 MMsINC code: MMs00213778
Type: Neutral
Formula: C22H29FN6O3
SMILES:   Fc1ccc(cc1)-c1nn(nn1)CC(=O)N(CC1OCCC1)CC(=O)NC1CCCCC1
InChI:   InChI=1/C22H29FN6O3/c23-17-10-8-16(9-11-17)22-25-27-29(26-22)15-21(31)28(13-19-7-4-12-32-19)14-20(30)24-18-5-2-1-3-6-18/h8-11,18-19H,1-7,12-15H2,(H,24,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.511 g/mol  logS: -4.61542  SlogP: 2.2021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695697  Sterimol/B1: 2.78106  Sterimol/B2: 4.45901  Sterimol/B3: 5.10121
  Sterimol/B4: 9.88942  Sterimol/L: 18.4109 
 
 Surface and Volume Properties
  Accessible surface: 759.005  Positive charged surface: 510.795  Negative charged surface: 248.211  Volume: 417.125
  Hydrophobic surface: 632.488  Hydrophilic surface: 126.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.