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ENAMINE-ZINC03593714

 MMsINC code: MMs01519515
Type: Neutral
Formula: C20H20ClN3O3
SMILES:   Clc1ccccc1C1(NC(=O)N(CC(=O)Nc2ccc(cc2C)C)C1=O)C
InChI:   InChI=1/C20H20ClN3O3/c1-12-8-9-16(13(2)10-12)22-17(25)11-24-18(26)20(3,23-19(24)27)14-6-4-5-7-15(14)21/h4-10H,11H2,1-3H3,(H,22,25)(H,23,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.851 g/mol  logS: -5.49471  SlogP: 3.67404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730314  Sterimol/B1: 3.27908  Sterimol/B2: 3.81281  Sterimol/B3: 4.81845
  Sterimol/B4: 7.22983  Sterimol/L: 15.6547 
 
 Surface and Volume Properties
  Accessible surface: 633.717  Positive charged surface: 349.606  Negative charged surface: 284.111  Volume: 350.125
  Hydrophobic surface: 509.464  Hydrophilic surface: 124.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.