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PUBCHEM-ZINC05852399

 MMsINC code: MMs03417564
Type: Neutral
Formula: C19H21ClFN3O3
SMILES:   Clc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(CC1)CNC)C1CC1
InChI:   InChI=1/C19H21ClFN3O3/c1-22-7-10-4-5-23(8-10)17-14(21)6-12-16(15(17)20)24(11-2-3-11)9-13(18(12)25)19(26)27/h6,9-11,22H,2-5,7-8H2,1H3,(H,26,27)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.846 g/mol  logS: -3.74698  SlogP: 2.6584  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0458542  Sterimol/B1: 2.5986  Sterimol/B2: 4.32897  Sterimol/B3: 4.6333
  Sterimol/B4: 5.92338  Sterimol/L: 18.4178 
 
 Surface and Volume Properties
  Accessible surface: 608.684  Positive charged surface: 419.469  Negative charged surface: 189.215  Volume: 347.75
  Hydrophobic surface: 411.916  Hydrophilic surface: 196.768
 
 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.