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ENAMINE-ZINC03169822

 MMsINC code: MMs01293856
Type: Neutral
Formula: C24H23FN4O3
SMILES:   Fc1ccc(cc1)C(=O)Nc1n(c2nc3c(nc2c1C(OCC)=O)cccc3)CCCC
InChI:   InChI=1/C24H23FN4O3/c1-3-5-14-29-21(28-23(30)15-10-12-16(25)13-11-15)19(24(31)32-4-2)20-22(29)27-18-9-7-6-8-17(18)26-20/h6-13H,3-5,14H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.471 g/mol  logS: -6.87578  SlogP: 5.2191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159391  Sterimol/B1: 2.51492  Sterimol/B2: 2.52421  Sterimol/B3: 6.81256
  Sterimol/B4: 12.4587  Sterimol/L: 18.4595 
 
 Surface and Volume Properties
  Accessible surface: 744.975  Positive charged surface: 450.717  Negative charged surface: 294.258  Volume: 406.5
  Hydrophobic surface: 604.359  Hydrophilic surface: 140.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.