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ASINEX-ZINC04161177

 MMsINC code: MMs00312412
Type: Neutral
Formula: C22H31FN6O2
SMILES:   Fc1ccc(cc1)-c1nn(nn1)CC(=O)N(CC(=O)NCCC(C)C)C1CCCCC1
InChI:   InChI=1/C22H31FN6O2/c1-16(2)12-13-24-20(30)14-28(19-6-4-3-5-7-19)21(31)15-29-26-22(25-27-29)17-8-10-18(23)11-9-17/h8-11,16,19H,3-7,12-15H2,1-2H3,(H,24,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.528 g/mol  logS: -5.47982  SlogP: 3.0692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870339  Sterimol/B1: 2.23742  Sterimol/B2: 3.3835  Sterimol/B3: 4.87181
  Sterimol/B4: 11.669  Sterimol/L: 18.946 
 
 Surface and Volume Properties
  Accessible surface: 757.779  Positive charged surface: 491.222  Negative charged surface: 266.557  Volume: 418.25
  Hydrophobic surface: 593.872  Hydrophilic surface: 163.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.