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CHEMDIV-ZINC06749909

 MMsINC code: MMs01012655
Type: Neutral
Formula: C22H21FN4O2
SMILES:   Fc1cc2c(n3c(c2)C(=O)N(N=C3C)CC(=O)NCC(C)c2ccccc2)cc1
InChI:   InChI=1/C22H21FN4O2/c1-14(16-6-4-3-5-7-16)12-24-21(28)13-26-22(29)20-11-17-10-18(23)8-9-19(17)27(20)15(2)25-26/h3-11,14H,12-13H2,1-2H3,(H,24,28)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.434 g/mol  logS: -5.01074  SlogP: 3.3376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695755  Sterimol/B1: 2.32157  Sterimol/B2: 3.84343  Sterimol/B3: 5.17049
  Sterimol/B4: 7.0531  Sterimol/L: 20.0858 
 
 Surface and Volume Properties
  Accessible surface: 665.191  Positive charged surface: 369.828  Negative charged surface: 289.886  Volume: 367.375
  Hydrophobic surface: 543.185  Hydrophilic surface: 122.006
 
 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.