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PUBCHEM-ZINC04382217

 MMsINC code: MMs03118178
Type: Neutral
Formula: C24H23FN4O
SMILES:   Fc1cc(ccc1)C(CC(=O)NCCc1ncccc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C24H23FN4O/c1-17-6-5-13-29-22(16-28-24(17)29)21(18-7-4-8-19(25)14-18)15-23(30)27-12-10-20-9-2-3-11-26-20/h2-9,11,13-14,16,21H,10,12,15H2,1H3,(H,27,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.473 g/mol  logS: -3.5367  SlogP: 4.18567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862155  Sterimol/B1: 2.42479  Sterimol/B2: 3.23514  Sterimol/B3: 5.66125
  Sterimol/B4: 8.43087  Sterimol/L: 20.4448 
 
 Surface and Volume Properties
  Accessible surface: 703.037  Positive charged surface: 441.298  Negative charged surface: 261.739  Volume: 390.625
  Hydrophobic surface: 646.291  Hydrophilic surface: 56.746
 
 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.