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ASINEX-ZINC01327361

 MMsINC code: MMs00235806
Type: Neutral
Formula: C21H21F3N4O
SMILES:   FC(F)(F)c1ccc(NC(=O)N2CCC(CC2)c2[nH]c3c(n2)cc(cc3)C)cc1
InChI:   InChI=1/C21H21F3N4O/c1-13-2-7-17-18(12-13)27-19(26-17)14-8-10-28(11-9-14)20(29)25-16-5-3-15(4-6-16)21(22,23)24/h2-7,12,14H,8-11H2,1H3,(H,25,29)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.42 g/mol  logS: -5.3605  SlogP: 5.61312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450892  Sterimol/B1: 3.41417  Sterimol/B2: 3.76049  Sterimol/B3: 4.01554
  Sterimol/B4: 5.39392  Sterimol/L: 21.2569 
 
 Surface and Volume Properties
  Accessible surface: 661.675  Positive charged surface: 370.168  Negative charged surface: 291.507  Volume: 357.25
  Hydrophobic surface: 486.12  Hydrophilic surface: 175.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.