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PUBCHEM-ZINC05599266

 MMsINC code: MMs03319269
Type: Neutral
Formula: C20H33N3O3
SMILES:   O(CC(O)CNC(CC)C)c1ccc(NC(=O)NC2CCCCC2)cc1
InChI:   InChI=1/C20H33N3O3/c1-3-15(2)21-13-18(24)14-26-19-11-9-17(10-12-19)23-20(25)22-16-7-5-4-6-8-16/h9-12,15-16,18,21,24H,3-8,13-14H2,1-2H3,(H2,22,23,25)/t15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.502 g/mol  logS: -3.3703  SlogP: 3.2686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246755  Sterimol/B1: 2.18298  Sterimol/B2: 3.29833  Sterimol/B3: 4.34942
  Sterimol/B4: 6.00096  Sterimol/L: 22.7072 
 
 Surface and Volume Properties
  Accessible surface: 712.409  Positive charged surface: 522.454  Negative charged surface: 189.955  Volume: 378.25
  Hydrophobic surface: 557.198  Hydrophilic surface: 155.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03319270
PUBCHEM-ZINC05599266