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ANALYTICONDISCOVERY-ZINC05434200

 MMsINC code: MMs00038102
Type: Neutral
Formula: C23H22FN3O3
SMILES:   Fc1cc(ccc1)-c1nc(ncc1)NC1C2OCC(OCc3ccccc3)C2OC1
InChI:   InChI=1/C23H22FN3O3/c24-17-8-4-7-16(11-17)18-9-10-25-23(26-18)27-19-13-29-22-20(14-30-21(19)22)28-12-15-5-2-1-3-6-15/h1-11,19-22H,12-14H2,(H,25,26,27)/t19-,20+,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.445 g/mol  logS: -5.8696  SlogP: 3.7126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376065  Sterimol/B1: 2.7049  Sterimol/B2: 3.57208  Sterimol/B3: 4.25482
  Sterimol/B4: 6.68884  Sterimol/L: 21.4159 
 
 Surface and Volume Properties
  Accessible surface: 701.372  Positive charged surface: 455.253  Negative charged surface: 240.47  Volume: 380.25
  Hydrophobic surface: 622.988  Hydrophilic surface: 78.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.