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ASINEX-ZINC00709152

 MMsINC code: MMs00151041
Type: Neutral
Formula: C21H26F3N5O3
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccc(OC)cc1)C(=O)NCCN1CCOCC1
InChI:   InChI=1/C21H26F3N5O3/c1-31-15-4-2-14(3-5-15)16-12-18(21(22,23)24)29-19(26-16)13-17(27-29)20(30)25-6-7-28-8-10-32-11-9-28/h2-5,13,16,18,26H,6-12H2,1H3,(H,25,30)/t16-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=105.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.465 g/mol  logS: -3.56295  SlogP: 3.2249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294192  Sterimol/B1: 2.36932  Sterimol/B2: 2.47004  Sterimol/B3: 5.12494
  Sterimol/B4: 7.23181  Sterimol/L: 23.3428 
 
 Surface and Volume Properties
  Accessible surface: 733.755  Positive charged surface: 502.803  Negative charged surface: 230.952  Volume: 398.375
  Hydrophobic surface: 535.222  Hydrophilic surface: 198.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00151042
ASINEX-ZINC00709152