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PUBCHEM-ZINC05846822

 MMsINC code: MMs03414161
Type: Neutral
Formula: C19H21ClFN3O3
SMILES:   Clc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(NCC1)CC)C1CC1
InChI:   InChI=1/C19H21ClFN3O3/c1-2-10-8-23(6-5-22-10)17-14(21)7-12-16(15(17)20)24(11-3-4-11)9-13(18(12)25)19(26)27/h7,9-11,22H,2-6,8H2,1H3,(H,26,27)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.846 g/mol  logS: -3.99786  SlogP: 2.8009  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.083499  Sterimol/B1: 2.50571  Sterimol/B2: 5.16601  Sterimol/B3: 5.25643
  Sterimol/B4: 5.81323  Sterimol/L: 17.034 
 
 Surface and Volume Properties
  Accessible surface: 594.702  Positive charged surface: 393.631  Negative charged surface: 201.071  Volume: 343.25
  Hydrophobic surface: 389.424  Hydrophilic surface: 205.278
 
 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.