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ENAMINE-ZINC02620120

 MMsINC code: MMs01254800
Type: Neutral
Formula: C20H20ClN3O3
SMILES:   Clc1ccc(cc1)C1(NC(=O)N(CC(=O)NCCc2ccccc2)C1=O)C
InChI:   InChI=1/C20H20ClN3O3/c1-20(15-7-9-16(21)10-8-15)18(26)24(19(27)23-20)13-17(25)22-12-11-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(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)=57.7351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.851 g/mol  logS: -4.86583  SlogP: 2.77737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731336  Sterimol/B1: 3.07154  Sterimol/B2: 3.31451  Sterimol/B3: 4.59423
  Sterimol/B4: 8.65591  Sterimol/L: 16.9688 
 
 Surface and Volume Properties
  Accessible surface: 656.778  Positive charged surface: 353.324  Negative charged surface: 303.454  Volume: 354
  Hydrophobic surface: 510.839  Hydrophilic surface: 145.939
 
 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.