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PUBCHEM-ZINC04056971

 MMsINC code: MMs03088672
Type: Neutral
Formula: C26H25FN4O4
SMILES:   Fc1ccc(cc1)Cn1c2c(C=NN(CC(=O)N3CCC4(OCCO4)CC3)C2=O)c2c1cccc2
InChI:   InChI=1/C26H25FN4O4/c27-19-7-5-18(6-8-19)16-30-22-4-2-1-3-20(22)21-15-28-31(25(33)24(21)30)17-23(32)29-11-9-26(10-12-29)34-13-14-35-26/h1-8,15H,9-14,16-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.508 g/mol  logS: -5.29541  SlogP: 3.2503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514823  Sterimol/B1: 2.60535  Sterimol/B2: 2.78759  Sterimol/B3: 4.90482
  Sterimol/B4: 9.58589  Sterimol/L: 20.1337 
 
 Surface and Volume Properties
  Accessible surface: 726.568  Positive charged surface: 477.189  Negative charged surface: 243.535  Volume: 434.5
  Hydrophobic surface: 618.553  Hydrophilic surface: 108.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.