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PUBCHEM-ZINC05295982

 MMsINC code: MMs03234579
Type: Neutral
Formula: C21H23F2N3O4
SMILES:   Fc1ccc(cc1)C(=O)NC(C(C)C)C(=O)NNC(=O)C(Oc1ccc(F)cc1)C
InChI:   InChI=1/C21H23F2N3O4/c1-12(2)18(24-20(28)14-4-6-15(22)7-5-14)21(29)26-25-19(27)13(3)30-17-10-8-16(23)9-11-17/h4-13,18H,1-3H3,(H,24,28)(H,25,27)(H,26,29)/t13-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.428 g/mol  logS: -5.48071  SlogP: 2.3341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435774  Sterimol/B1: 2.35045  Sterimol/B2: 3.84098  Sterimol/B3: 3.92991
  Sterimol/B4: 7.70675  Sterimol/L: 21.8393 
 
 Surface and Volume Properties
  Accessible surface: 705.92  Positive charged surface: 374.493  Negative charged surface: 331.427  Volume: 378.375
  Hydrophobic surface: 531.824  Hydrophilic surface: 174.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.