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CHEMDIV-ZINC06901213

 MMsINC code: MMs01059148
Type: Neutral
Formula: C24H23FN2O4
SMILES:   Fc1cc(ccc1)Cn1c2c(ccc(OC)c2)c(CNCc2oc(cc2)C)c1C(O)=O
InChI:   InChI=1/C24H23FN2O4/c1-15-6-7-19(31-15)12-26-13-21-20-9-8-18(30-2)11-22(20)27(23(21)24(28)29)14-16-4-3-5-17(25)10-16/h3-11,26H,12-14H2,1-2H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.456 g/mol  logS: -5.37773  SlogP: 5.52592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648543  Sterimol/B1: 2.94745  Sterimol/B2: 4.68962  Sterimol/B3: 6.5324
  Sterimol/B4: 6.97913  Sterimol/L: 18.6027 
 
 Surface and Volume Properties
  Accessible surface: 702.987  Positive charged surface: 430.331  Negative charged surface: 268.365  Volume: 397
  Hydrophobic surface: 581.248  Hydrophilic surface: 121.739
 
 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.