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ENAMINE-ZINC03595154

 MMsINC code: MMs01519698
Type: Neutral
Formula: C19H23Cl2N3O3
SMILES:   Clc1cc(Cl)ccc1C1(NC(=O)N(CC(=O)NCC2CCCCC2)C1=O)C
InChI:   InChI=1/C19H23Cl2N3O3/c1-19(14-8-7-13(20)9-15(14)21)17(26)24(18(27)23-19)11-16(25)22-10-12-5-3-2-4-6-12/h7-9,12H,2-6,10-11H2,1H3,(H,22,25)(H,23,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.317 g/mol  logS: -5.94512  SlogP: 3.7684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788769  Sterimol/B1: 2.52631  Sterimol/B2: 4.12201  Sterimol/B3: 4.97896
  Sterimol/B4: 8.69821  Sterimol/L: 16.9386 
 
 Surface and Volume Properties
  Accessible surface: 652.36  Positive charged surface: 376.617  Negative charged surface: 275.743  Volume: 361.625
  Hydrophobic surface: 518.684  Hydrophilic surface: 133.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.