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ANALYTICONDISCOVERY-ZINC03842131

 MMsINC code: MMs00028913
Type: Neutral
Formula: C23H25FN4O5
SMILES:   Fc1cc(ccc1)C(=O)N1CC(N(CC1)C(=O)C)C(=O)NC(Cc1cccnc1)C(OC)=O
InChI:   InChI=1/C23H25FN4O5/c1-15(29)28-10-9-27(22(31)17-6-3-7-18(24)12-17)14-20(28)21(30)26-19(23(32)33-2)11-16-5-4-8-25-13-16/h3-8,12-13,19-20H,9-11,14H2,1-2H3,(H,26,30)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.474 g/mol  logS: -3.09475  SlogP: 0.79407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618808  Sterimol/B1: 2.20444  Sterimol/B2: 3.07411  Sterimol/B3: 4.39943
  Sterimol/B4: 11.5009  Sterimol/L: 18.503 
 
 Surface and Volume Properties
  Accessible surface: 716.023  Positive charged surface: 477.473  Negative charged surface: 238.55  Volume: 410.5
  Hydrophobic surface: 612.469  Hydrophilic surface: 103.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.