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CHEMDIV-ZINC06749878

 MMsINC code: MMs01012624
Type: Neutral
Formula: C22H21FN4O2
SMILES:   Fc1cc2c(n3c(c2)C(=O)N(N=C3)CC(=O)NC(CCc2ccccc2)C)cc1
InChI:   InChI=1/C22H21FN4O2/c1-15(7-8-16-5-3-2-4-6-16)25-21(28)13-27-22(29)20-12-17-11-18(23)9-10-19(17)26(20)14-24-27/h2-6,9-12,14-15H,7-8,13H2,1H3,(H,25,28)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.434 g/mol  logS: -5.22687  SlogP: 3.16507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442527  Sterimol/B1: 2.00746  Sterimol/B2: 2.75879  Sterimol/B3: 4.78998
  Sterimol/B4: 7.6014  Sterimol/L: 21.3412 
 
 Surface and Volume Properties
  Accessible surface: 691.318  Positive charged surface: 389.993  Negative charged surface: 294.829  Volume: 372.25
  Hydrophobic surface: 549.207  Hydrophilic surface: 142.111
 
 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.