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PUBCHEM-ZINC05848717

 MMsINC code: MMs03415379
Type: Neutral
Formula: C20H23F2N3O3
SMILES:   Fc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(CC1)CN(C)C)C1CC1
InChI:   InChI=1/C20H23F2N3O3/c1-23(2)8-11-5-6-24(9-11)18-15(21)7-13-17(16(18)22)25(12-3-4-12)10-14(19(13)26)20(27)28/h7,10-12H,3-6,8-9H2,1-2H3,(H,27,28)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.418 g/mol  logS: -3.43862  SlogP: 2.4863  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0456371  Sterimol/B1: 2.88908  Sterimol/B2: 4.55109  Sterimol/B3: 4.65333
  Sterimol/B4: 5.90595  Sterimol/L: 18.3379 
 
 Surface and Volume Properties
  Accessible surface: 626.303  Positive charged surface: 457.869  Negative charged surface: 168.434  Volume: 354.25
  Hydrophobic surface: 440.479  Hydrophilic surface: 185.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.