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IFLAB-ZINC04479529

 MMsINC code: MMs02053014
Type: Neutral
Formula: C22H27N3O3
SMILES:   O(C)c1ccc(N2CC(NC(=O)N(Cc3ccccc3)C(C)C)CC2=O)cc1
InChI:   InChI=1/C22H27N3O3/c1-16(2)24(14-17-7-5-4-6-8-17)22(27)23-18-13-21(26)25(15-18)19-9-11-20(28-3)12-10-19/h4-12,16,18H,13-15H2,1-3H3,(H,23,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -3.89224  SlogP: 3.6871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500716  Sterimol/B1: 2.09672  Sterimol/B2: 3.85214  Sterimol/B3: 4.06472
  Sterimol/B4: 8.40781  Sterimol/L: 19.9123 
 
 Surface and Volume Properties
  Accessible surface: 653.533  Positive charged surface: 434.526  Negative charged surface: 219.007  Volume: 380.75
  Hydrophobic surface: 542.99  Hydrophilic surface: 110.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.