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CHEMDIV-ZINC03895820

 MMsINC code: MMs00917613
Type: Neutral
Formula: C22H34N2O2
SMILES:   O=C(NC(C(C)C)C(=O)Nc1ccc(cc1)C(C)C)C1CCC(CC1)C
InChI:   InChI=1/C22H34N2O2/c1-14(2)17-10-12-19(13-11-17)23-22(26)20(15(3)4)24-21(25)18-8-6-16(5)7-9-18/h10-16,18,20H,6-9H2,1-5H3,(H,23,26)(H,24,25)/t16-,18+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.526 g/mol  logS: -6.36439  SlogP: 4.7156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652285  Sterimol/B1: 3.38096  Sterimol/B2: 4.06447  Sterimol/B3: 4.67045
  Sterimol/B4: 5.19572  Sterimol/L: 19.4604 
 
 Surface and Volume Properties
  Accessible surface: 645.537  Positive charged surface: 455.25  Negative charged surface: 190.287  Volume: 382.625
  Hydrophobic surface: 502.165  Hydrophilic surface: 143.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.