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ENAMINE-ZINC03333528

 MMsINC code: MMs01378267
Type: Neutral
Formula: C20H24ClN3O3
SMILES:   Clc1cc(NC(=O)CCNC(=O)c2occc2)c(N2CCCCCC2)cc1
InChI:   InChI=1/C20H24ClN3O3/c21-15-7-8-17(24-11-3-1-2-4-12-24)16(14-15)23-19(25)9-10-22-20(26)18-6-5-13-27-18/h5-8,13-14H,1-4,9-12H2,(H,22,26)(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.883 g/mol  logS: -4.77855  SlogP: 4.072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476589  Sterimol/B1: 3.7344  Sterimol/B2: 3.952  Sterimol/B3: 4.54584
  Sterimol/B4: 8.72122  Sterimol/L: 17.7655 
 
 Surface and Volume Properties
  Accessible surface: 660.934  Positive charged surface: 396.669  Negative charged surface: 264.265  Volume: 362.875
  Hydrophobic surface: 564.322  Hydrophilic surface: 96.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.