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ENAMINE-ZINC04476730

 MMsINC code: MMs01540244
Type: Neutral
Formula: C20H20ClN3O3
SMILES:   Clc1cc(ccc1)C(NC(=O)CN1C(=O)C(NC1=O)(C)c1ccccc1)C
InChI:   InChI=1/C20H20ClN3O3/c1-13(14-7-6-10-16(21)11-14)22-17(25)12-24-18(26)20(2,23-19(24)27)15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3,(H,22,25)(H,23,27)/t13-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.851 g/mol  logS: -5.13157  SlogP: 3.3914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08015  Sterimol/B1: 2.37997  Sterimol/B2: 3.64119  Sterimol/B3: 5.32693
  Sterimol/B4: 6.29934  Sterimol/L: 16.9915 
 
 Surface and Volume Properties
  Accessible surface: 644.514  Positive charged surface: 335.899  Negative charged surface: 308.615  Volume: 353.5
  Hydrophobic surface: 492.461  Hydrophilic surface: 152.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.