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CHEMDIV-ZINC06782447

 MMsINC code: MMs01022426
Type: Neutral
Formula: C24H25FN4O2
SMILES:   Fc1cc2N(CC(=O)NCCCN(Cc3ccccc3)C)C(=O)c3n(-c2cc1)ccc3
InChI:   InChI=1/C24H25FN4O2/c1-27(16-18-7-3-2-4-8-18)13-6-12-26-23(30)17-29-22-15-19(25)10-11-20(22)28-14-5-9-21(28)24(29)31/h2-5,7-11,14-15H,6,12-13,16-17H2,1H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.488 g/mol  logS: -4.2525  SlogP: 3.4813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264012  Sterimol/B1: 3.37633  Sterimol/B2: 3.80084  Sterimol/B3: 4.47452
  Sterimol/B4: 6.7514  Sterimol/L: 21.9163 
 
 Surface and Volume Properties
  Accessible surface: 722.429  Positive charged surface: 432.669  Negative charged surface: 289.759  Volume: 404
  Hydrophobic surface: 608.993  Hydrophilic surface: 113.436
 
 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


MMs01022427
CHEMDIV-ZINC06782447