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IFLAB-ZINC04272691

 MMsINC code: MMs02033178
Type: Neutral
Formula: C23H25FN4O3
SMILES:   Fc1ccc(N2CC(NC(=O)N3CCN(CC3)c3ccc(cc3)C(=O)C)CC2=O)cc1
InChI:   InChI=1/C23H25FN4O3/c1-16(29)17-2-6-20(7-3-17)26-10-12-27(13-11-26)23(31)25-19-14-22(30)28(15-19)21-8-4-18(24)5-9-21/h2-9,19H,10-15H2,1H3,(H,25,31)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.476 g/mol  logS: -3.89738  SlogP: 2.6654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343759  Sterimol/B1: 2.35524  Sterimol/B2: 3.80194  Sterimol/B3: 5.06754
  Sterimol/B4: 6.21237  Sterimol/L: 22.5366 
 
 Surface and Volume Properties
  Accessible surface: 700.607  Positive charged surface: 435.97  Negative charged surface: 264.637  Volume: 395.5
  Hydrophobic surface: 577.24  Hydrophilic surface: 123.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.