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PUBCHEM-ZINC00746894

 MMsINC code: MMs02736773
Type: Neutral
Formula: C22H33N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)CC(C)(C)C)ccc1N1CCCC1
InChI:   InChI=1/C22H33N3O3/c1-22(2,3)14-20(26)24-16-8-9-19(25-10-4-5-11-25)18(13-16)21(27)23-15-17-7-6-12-28-17/h8-9,13,17H,4-7,10-12,14-15H2,1-3H3,(H,23,27)(H,24,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.524 g/mol  logS: -4.6627  SlogP: 3.5703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774839  Sterimol/B1: 3.5893  Sterimol/B2: 3.83586  Sterimol/B3: 4.99359
  Sterimol/B4: 9.10761  Sterimol/L: 16.6043 
 
 Surface and Volume Properties
  Accessible surface: 699.172  Positive charged surface: 542.984  Negative charged surface: 156.188  Volume: 394.875
  Hydrophobic surface: 570.882  Hydrophilic surface: 128.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.