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ANALYTICONDISCOVERY-ZINC05414531

 MMsINC code: MMs00036970
Type: Neutral
Formula: C20H25FN4O5
SMILES:   Fc1cc(ccc1)C(=O)N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)COC
InChI:   InChI=1/C20H25FN4O5/c1-30-12-17(26)24-8-9-25(20(29)13-4-2-5-14(21)10-13)16(11-24)19(28)23-15-6-3-7-22-18(15)27/h2,4-5,10,15-16H,3,6-9,11-12H2,1H3,(H,22,27)(H,23,28)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.441 g/mol  logS: -2.97558  SlogP: -0.4801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614902  Sterimol/B1: 2.52569  Sterimol/B2: 2.87826  Sterimol/B3: 3.95486
  Sterimol/B4: 11.9548  Sterimol/L: 17.2467 
 
 Surface and Volume Properties
  Accessible surface: 675.67  Positive charged surface: 482.082  Negative charged surface: 193.587  Volume: 375.375
  Hydrophobic surface: 527.937  Hydrophilic surface: 147.733
 
 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: no related molecules available.