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CHEMDIV-ZINC02974868

 MMsINC code: MMs00900289
Type: Neutral
Formula: C24H22FN5O
SMILES:   Fc1ccc(-n2cc(c3c2ncnc3N2CCC(CC2)C(=O)N)-c2ccccc2)cc1
InChI:   InChI=1/C24H22FN5O/c25-18-6-8-19(9-7-18)30-14-20(16-4-2-1-3-5-16)21-23(27-15-28-24(21)30)29-12-10-17(11-13-29)22(26)31/h1-9,14-15,17H,10-13H2,(H2,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.472 g/mol  logS: -7.08002  SlogP: 3.9283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760168  Sterimol/B1: 2.28106  Sterimol/B2: 3.55271  Sterimol/B3: 3.75926
  Sterimol/B4: 9.49292  Sterimol/L: 18.8597 
 
 Surface and Volume Properties
  Accessible surface: 650.153  Positive charged surface: 412.438  Negative charged surface: 234.71  Volume: 389
  Hydrophobic surface: 486.743  Hydrophilic surface: 163.41
 
 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.