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ENAMINE-ZINC06648251

 MMsINC code: MMs01689918
Type: Neutral
Formula: C22H24ClN3O3
SMILES:   Clc1ccccc1C(=O)NC(C(C)C)C(=O)Nc1ccccc1C(=O)NC1CC1
InChI:   InChI=1/C22H24ClN3O3/c1-13(2)19(26-20(27)15-7-3-5-9-17(15)23)22(29)25-18-10-6-4-8-16(18)21(28)24-14-11-12-14/h3-10,13-14,19H,11-12H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.905 g/mol  logS: -5.69099  SlogP: 3.6253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11633  Sterimol/B1: 2.55639  Sterimol/B2: 5.38481  Sterimol/B3: 6.39673
  Sterimol/B4: 6.75781  Sterimol/L: 18.521 
 
 Surface and Volume Properties
  Accessible surface: 699.27  Positive charged surface: 387.783  Negative charged surface: 311.487  Volume: 390.125
  Hydrophobic surface: 547.201  Hydrophilic surface: 152.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.