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COMGENEX-ZINC04764567

 MMsINC code: MMs01158989
Type: Neutral
Formula: C20H20F2N4O3
SMILES:   Fc1cc(F)ccc1NC(=O)NC(C)C1=Nc2c(cccc2)C(=O)N1CCOC
InChI:   InChI=1/C20H20F2N4O3/c1-12(23-20(28)25-17-8-7-13(21)11-15(17)22)18-24-16-6-4-3-5-14(16)19(27)26(18)9-10-29-2/h3-8,11-12H,9-10H2,1-2H3,(H2,23,25,28)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.401 g/mol  logS: -4.98292  SlogP: 3.3072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143351  Sterimol/B1: 2.02847  Sterimol/B2: 5.48148  Sterimol/B3: 6.65063
  Sterimol/B4: 7.02537  Sterimol/L: 17.7921 
 
 Surface and Volume Properties
  Accessible surface: 658.911  Positive charged surface: 412.745  Negative charged surface: 246.166  Volume: 358.875
  Hydrophobic surface: 557.523  Hydrophilic surface: 101.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.