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ASINEX-ZINC04161185

 MMsINC code: MMs00312422
Type: Neutral
Formula: C20H29FN6O3
SMILES:   Fc1ccc(cc1)-c1nn(nn1)CC(=O)N(C(CC)C(=O)NCCC(C)C)CCO
InChI:   InChI=1/C20H29FN6O3/c1-4-17(20(30)22-10-9-14(2)3)26(11-12-28)18(29)13-27-24-19(23-25-27)15-5-7-16(21)8-6-15/h5-8,14,17,28H,4,9-13H2,1-3H3,(H,22,30)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.489 g/mol  logS: -4.33512  SlogP: 1.5074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820397  Sterimol/B1: 2.54814  Sterimol/B2: 3.18331  Sterimol/B3: 5.67194
  Sterimol/B4: 10.6317  Sterimol/L: 18.3389 
 
 Surface and Volume Properties
  Accessible surface: 728.639  Positive charged surface: 474.404  Negative charged surface: 254.235  Volume: 400.375
  Hydrophobic surface: 531.53  Hydrophilic surface: 197.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.