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PUBCHEM-ZINC04213781

 MMsINC code: MMs03101826
Type: Neutral
Formula: C19H23F2N3O3
SMILES:   Fc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(CC1)CNCC)CC
InChI:   InChI=1/C19H23F2N3O3/c1-3-22-8-11-5-6-24(9-11)17-14(20)7-12-16(15(17)21)23(4-2)10-13(18(12)25)19(26)27/h7,10-11,22H,3-6,8-9H2,1-2H3,(H,26,27)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.407 g/mol  logS: -3.40971  SlogP: 2.3917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0455858  Sterimol/B1: 3.13019  Sterimol/B2: 4.42346  Sterimol/B3: 4.7272
  Sterimol/B4: 5.67662  Sterimol/L: 19.6392 
 
 Surface and Volume Properties
  Accessible surface: 623.875  Positive charged surface: 445.71  Negative charged surface: 178.165  Volume: 342.625
  Hydrophobic surface: 415.094  Hydrophilic surface: 208.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.