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IBS-ZINC05451940

 MMsINC code: MMs01948684
Type: Neutral
Formula: C20H21FN4O
SMILES:   Fc1ccc(cc1)C1(CCCC1)C(=O)NCCc1n2c(nn1)C=CC=C2
InChI:   InChI=1/C20H21FN4O/c21-16-8-6-15(7-9-16)20(11-2-3-12-20)19(26)22-13-10-18-24-23-17-5-1-4-14-25(17)18/h1,4-9,14H,2-3,10-13H2,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.413 g/mol  logS: -4.10571  SlogP: 3.08537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053234  Sterimol/B1: 3.10831  Sterimol/B2: 3.7048  Sterimol/B3: 4.2553
  Sterimol/B4: 6.67024  Sterimol/L: 16.842 
 
 Surface and Volume Properties
  Accessible surface: 601.802  Positive charged surface: 341.677  Negative charged surface: 260.126  Volume: 335.5
  Hydrophobic surface: 527.57  Hydrophilic surface: 74.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.