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ASINEX-ZINC04161181

 MMsINC code: MMs00312416
Type: Neutral
Formula: C22H31FN6O2
SMILES:   Fc1ccc(cc1)-c1nn(nn1)CC(=O)N(C(C(=O)NCCC(C)C)C)C1CCCC1
InChI:   InChI=1/C22H31FN6O2/c1-15(2)12-13-24-22(31)16(3)29(19-6-4-5-7-19)20(30)14-28-26-21(25-27-28)17-8-10-18(23)11-9-17/h8-11,15-16,19H,4-7,12-14H2,1-3H3,(H,24,31)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.528 g/mol  logS: -5.29181  SlogP: 3.0676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072534  Sterimol/B1: 2.06867  Sterimol/B2: 4.23717  Sterimol/B3: 5.20783
  Sterimol/B4: 8.14239  Sterimol/L: 21.3752 
 
 Surface and Volume Properties
  Accessible surface: 721.003  Positive charged surface: 444.312  Negative charged surface: 276.691  Volume: 410.875
  Hydrophobic surface: 551.776  Hydrophilic surface: 169.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.