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ENAMINE-ZINC03263173

 MMsINC code: MMs01337948
Type: Neutral
Formula: C20H18ClN3O5
SMILES:   Clc1ccc(cc1)C1(NC(=O)N(CC(=O)Nc2ccc(cc2)C(OC)=O)C1=O)C
InChI:   InChI=1/C20H18ClN3O5/c1-20(13-5-7-14(21)8-6-13)18(27)24(19(28)23-20)11-16(25)22-15-9-3-12(4-10-15)17(26)29-2/h3-10H,11H2,1-2H3,(H,22,25)(H,23,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.833 g/mol  logS: -5.24205  SlogP: 2.8438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543841  Sterimol/B1: 3.09701  Sterimol/B2: 4.30884  Sterimol/B3: 4.58201
  Sterimol/B4: 8.37161  Sterimol/L: 17.2058 
 
 Surface and Volume Properties
  Accessible surface: 672.045  Positive charged surface: 378.658  Negative charged surface: 293.388  Volume: 362.375
  Hydrophobic surface: 490.329  Hydrophilic surface: 181.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.