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ANALYTICONDISCOVERY-ZINC05415264

 MMsINC code: MMs00037217
Type: Neutral
Formula: C22H33N3O4
SMILES:   O(C(=O)c1cc(NC(=O)N2CC(CC)C(CC2)CC(=O)NCCC)ccc1)CC
InChI:   InChI=1/C22H33N3O4/c1-4-11-23-20(26)14-17-10-12-25(15-16(17)5-2)22(28)24-19-9-7-8-18(13-19)21(27)29-6-3/h7-9,13,16-17H,4-6,10-12,14-15H2,1-3H3,(H,23,26)(H,24,28)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.523 g/mol  logS: -3.96031  SlogP: 3.6596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348614  Sterimol/B1: 2.35105  Sterimol/B2: 2.92049  Sterimol/B3: 4.72856
  Sterimol/B4: 9.20211  Sterimol/L: 23.5575 
 
 Surface and Volume Properties
  Accessible surface: 744.028  Positive charged surface: 541.962  Negative charged surface: 202.066  Volume: 403.75
  Hydrophobic surface: 570.264  Hydrophilic surface: 173.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.