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PUBCHEM-ZINC06417537

 MMsINC code: MMs03718661
Type: Neutral
Formula: C23H30N2O4
SMILES:   Oc1cc(ccc1)-c1c(C(=O)N)c(n(CC2CCCCC2)c1CCC(OC)=O)C
InChI:   InChI=1/C23H30N2O4/c1-15-21(23(24)28)22(17-9-6-10-18(26)13-17)19(11-12-20(27)29-2)25(15)14-16-7-4-3-5-8-16/h6,9-10,13,16,26H,3-5,7-8,11-12,14H2,1-2H3,(H2,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -5.00446  SlogP: 4.22029  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178423  Sterimol/B1: 2.55698  Sterimol/B2: 3.52732  Sterimol/B3: 6.86366
  Sterimol/B4: 10.5869  Sterimol/L: 15.529 
 
 Surface and Volume Properties
  Accessible surface: 692.626  Positive charged surface: 494.782  Negative charged surface: 197.844  Volume: 397.375
  Hydrophobic surface: 503.612  Hydrophilic surface: 189.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.