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CHEMDIV-ZINC06901209

 MMsINC code: MMs01059146
Type: Neutral
Formula: C23H25FN2O3
SMILES:   Fc1cc(ccc1)Cn1c2c(ccc(OC)c2)c(CNC2CCCC2)c1C(O)=O
InChI:   InChI=1/C23H25FN2O3/c1-29-18-9-10-19-20(13-25-17-7-2-3-8-17)22(23(27)28)26(21(19)12-18)14-15-5-4-6-16(24)11-15/h4-6,9-12,17,25H,2-3,7-8,13-14H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.462 g/mol  logS: -4.50079  SlogP: 5.1005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674087  Sterimol/B1: 2.26353  Sterimol/B2: 3.53234  Sterimol/B3: 3.80205
  Sterimol/B4: 11.2029  Sterimol/L: 16.7736 
 
 Surface and Volume Properties
  Accessible surface: 659.617  Positive charged surface: 438.202  Negative charged surface: 216.693  Volume: 381.5
  Hydrophobic surface: 556.249  Hydrophilic surface: 103.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.