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ENAMINE-ZINC03600461

 MMsINC code: MMs01520980
Type: Neutral
Formula: C20H20ClN3O3
SMILES:   Clc1ccc(cc1)C1(NC(=O)N(CC(=O)NC(C)c2ccccc2)C1=O)C
InChI:   InChI=1/C20H20ClN3O3/c1-13(14-6-4-3-5-7-14)22-17(25)12-24-18(26)20(2,23-19(24)27)15-8-10-16(21)11-9-15/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)=57.7915 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: 0.079405  Sterimol/B1: 2.39916  Sterimol/B2: 4.78458  Sterimol/B3: 5.28611
  Sterimol/B4: 6.31543  Sterimol/L: 17.3357 
 
 Surface and Volume Properties
  Accessible surface: 643.417  Positive charged surface: 335.34  Negative charged surface: 308.078  Volume: 353.25
  Hydrophobic surface: 491.997  Hydrophilic surface: 151.42
 
 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.