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ASINEX-ZINC00866030

 MMsINC code: MMs00199586
Type: Neutral
Formula: C18H20F4N4O
SMILES:   Fc1ccc(cc1)C1Nc2n(ncc2C(=O)NC(C)(C)C)C(C1)C(F)(F)F
InChI:   InChI=1/C18H20F4N4O/c1-17(2,3)25-16(27)12-9-23-26-14(18(20,21)22)8-13(24-15(12)26)10-4-6-11(19)7-5-10/h4-7,9,13-14,24H,8H2,1-3H3,(H,25,27)/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=133.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.377 g/mol  logS: -4.44689  SlogP: 4.8217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127439  Sterimol/B1: 2.72333  Sterimol/B2: 4.86157  Sterimol/B3: 5.23627
  Sterimol/B4: 6.25327  Sterimol/L: 14.7603 
 
 Surface and Volume Properties
  Accessible surface: 584.143  Positive charged surface: 320.078  Negative charged surface: 264.065  Volume: 329.875
  Hydrophobic surface: 389.142  Hydrophilic surface: 195.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.