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PUBCHEM-ZINC05930134

 MMsINC code: MMs03448926
Type: Neutral
Formula: C21H24FN3O4
SMILES:   Fc1cc2c3N(C=C(C(O)=O)C2=O)C(COc3c1N1CC(CC1)CNC1CC1)C
InChI:   InChI=1/C21H24FN3O4/c1-11-10-29-20-17-14(19(26)15(21(27)28)9-25(11)17)6-16(22)18(20)24-5-4-12(8-24)7-23-13-2-3-13/h6,9,11-13,23H,2-5,7-8,10H2,1H3,(H,27,28)/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.438 g/mol  logS: -3.53912  SlogP: 2.1561  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0494991  Sterimol/B1: 2.37822  Sterimol/B2: 2.53912  Sterimol/B3: 5.14842
  Sterimol/B4: 7.84324  Sterimol/L: 19.3615 
 
 Surface and Volume Properties
  Accessible surface: 660.84  Positive charged surface: 470.806  Negative charged surface: 190.034  Volume: 367.125
  Hydrophobic surface: 434.194  Hydrophilic surface: 226.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.