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CHEMDIV-ZINC03895941

 MMsINC code: MMs00917686
Type: Neutral
Formula: C22H34N2O2
SMILES:   O=C(NC(C(CC)C)C(=O)NC(C)c1ccccc1)C1CCC(CC1)C
InChI:   InChI=1/C22H34N2O2/c1-5-16(3)20(24-21(25)19-13-11-15(2)12-14-19)22(26)23-17(4)18-9-7-6-8-10-18/h6-10,15-17,19-20H,5,11-14H2,1-4H3,(H,23,26)(H,24,25)/t15-,16-,17-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.526 g/mol  logS: -5.6465  SlogP: 4.3165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114128  Sterimol/B1: 2.44335  Sterimol/B2: 3.13891  Sterimol/B3: 6.01315
  Sterimol/B4: 6.85072  Sterimol/L: 17.4206 
 
 Surface and Volume Properties
  Accessible surface: 644.939  Positive charged surface: 441.477  Negative charged surface: 203.462  Volume: 383.625
  Hydrophobic surface: 540.853  Hydrophilic surface: 104.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.