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IBS-ZINC02238413

 MMsINC code: MMs01812515
Type: Neutral
Formula: C24H22FN3O2
SMILES:   Fc1ccc(cc1)C1Nc2n(c3c(n2)cccc3)C(C1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C24H22FN3O2/c1-29-22-12-9-16(13-23(22)30-2)21-14-19(15-7-10-17(25)11-8-15)27-24-26-18-5-3-4-6-20(18)28(21)24/h3-13,19,21H,14H2,1-2H3,(H,26,27)/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.457 g/mol  logS: -6.37894  SlogP: 5.5299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213427  Sterimol/B1: 1.969  Sterimol/B2: 2.05391  Sterimol/B3: 7.59329
  Sterimol/B4: 9.84174  Sterimol/L: 15.6739 
 
 Surface and Volume Properties
  Accessible surface: 659.337  Positive charged surface: 431.198  Negative charged surface: 228.139  Volume: 381.125
  Hydrophobic surface: 585.384  Hydrophilic surface: 73.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.