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PUBCHEM-ZINC05844566

 MMsINC code: MMs03412793
Type: Neutral
Formula: C23H28N2O4
SMILES:   o1c2c(c(C(C)C)c1C(OCC)=O)c(OCCCNCc1cccnc1)ccc2
InChI:   InChI=1/C23H28N2O4/c1-4-27-23(26)22-20(16(2)3)21-18(9-5-10-19(21)29-22)28-13-7-12-25-15-17-8-6-11-24-14-17/h5-6,8-11,14,16,25H,4,7,12-13,15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -5.41183  SlogP: 4.953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295008  Sterimol/B1: 3.0604  Sterimol/B2: 3.6054  Sterimol/B3: 3.75926
  Sterimol/B4: 8.1171  Sterimol/L: 22.2449 
 
 Surface and Volume Properties
  Accessible surface: 728.77  Positive charged surface: 525.482  Negative charged surface: 200.039  Volume: 397.25
  Hydrophobic surface: 590.192  Hydrophilic surface: 138.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03412794
PUBCHEM-ZINC05844566