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ENAMINE-ZINC03287833

 MMsINC code: MMs01351513
Type: Neutral
Formula: C19H17Cl2N3O3
SMILES:   Clc1c(cccc1Cl)C1NC(=O)NC(=C)C1C(=O)Nc1ccccc1OC
InChI:   InChI=1/C19H17Cl2N3O3/c1-10-15(18(25)23-13-8-3-4-9-14(13)27-2)17(24-19(26)22-10)11-6-5-7-12(20)16(11)21/h3-9,15,17H,1H2,2H3,(H,23,25)(H2,22,24,26)/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.269 g/mol  logS: -5.35472  SlogP: 4.22  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110634  Sterimol/B1: 2.51503  Sterimol/B2: 4.24887  Sterimol/B3: 6.08303
  Sterimol/B4: 7.29885  Sterimol/L: 16.139 
 
 Surface and Volume Properties
  Accessible surface: 621.226  Positive charged surface: 327.523  Negative charged surface: 293.703  Volume: 348
  Hydrophobic surface: 486.101  Hydrophilic surface: 135.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.