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PUBCHEM-ZINC05569761

 MMsINC code: MMs03309742
Type: Neutral
Formula: C24H22FN3O
SMILES:   Fc1ccc(cc1)C1=NN2C(C1)c1c(OC2c2ccc(N(C)C)cc2)cccc1
InChI:   InChI=1/C24H22FN3O/c1-27(2)19-13-9-17(10-14-19)24-28-22(20-5-3-4-6-23(20)29-24)15-21(26-28)16-7-11-18(25)12-8-16/h3-14,22,24H,15H2,1-2H3/t22-,24+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.458 g/mol  logS: -5.42633  SlogP: 5.325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960919  Sterimol/B1: 2.32676  Sterimol/B2: 2.49908  Sterimol/B3: 5.4317
  Sterimol/B4: 10.2359  Sterimol/L: 18.1706 
 
 Surface and Volume Properties
  Accessible surface: 655.242  Positive charged surface: 420.618  Negative charged surface: 234.624  Volume: 378.375
  Hydrophobic surface: 630.57  Hydrophilic surface: 24.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.