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ENAMINE-ZINC03280330

 MMsINC code: MMs01347537
Type: Neutral
Formula: C19H17Cl2N3O3
SMILES:   Clc1cc(ccc1Cl)C1NC(=O)NC(=C)C1C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C19H17Cl2N3O3/c1-10-16(18(25)23-12-4-6-13(27-2)7-5-12)17(24-19(26)22-10)11-3-8-14(20)15(21)9-11/h3-9,16-17H,1H2,2H3,(H,23,25)(H2,22,24,26)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5442 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: 0.136263  Sterimol/B1: 4.21866  Sterimol/B2: 4.45646  Sterimol/B3: 4.75716
  Sterimol/B4: 7.76203  Sterimol/L: 14.3106 
 
 Surface and Volume Properties
  Accessible surface: 602.246  Positive charged surface: 315.155  Negative charged surface: 287.09  Volume: 349
  Hydrophobic surface: 448.69  Hydrophilic surface: 153.556
 
 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.