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IBS-ZINC05274291

 MMsINC code: MMs01936671
Type: Neutral
Formula: C24H24FN5O
SMILES:   Fc1ccccc1C1CC(=O)c2c(nc(nc2C)N2CCN(CC2)c2ncccc2)C1
InChI:   InChI=1/C24H24FN5O/c1-16-23-20(14-17(15-21(23)31)18-6-2-3-7-19(18)25)28-24(27-16)30-12-10-29(11-13-30)22-8-4-5-9-26-22/h2-9,17H,10-15H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.488 g/mol  logS: -4.57652  SlogP: 3.55839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040804  Sterimol/B1: 2.01017  Sterimol/B2: 2.8762  Sterimol/B3: 4.58498
  Sterimol/B4: 9.05495  Sterimol/L: 20.4716 
 
 Surface and Volume Properties
  Accessible surface: 687.951  Positive charged surface: 476.041  Negative charged surface: 211.909  Volume: 394.125
  Hydrophobic surface: 612.743  Hydrophilic surface: 75.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.