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ANALYTICONDISCOVERY-ZINC04236463

 MMsINC code: MMs00032305
Type: Neutral
Formula: C22H26N2O4
SMILES:   O1C2C(OCC2OC(=O)Nc2ccccc2)C(NCCCc2ccccc2)C1
InChI:   InChI=1/C22H26N2O4/c25-22(24-17-11-5-2-6-12-17)28-19-15-27-20-18(14-26-21(19)20)23-13-7-10-16-8-3-1-4-9-16/h1-6,8-9,11-12,18-21,23H,7,10,13-15H2,(H,24,25)/t18-,19+,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -4.04483  SlogP: 2.99227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286674  Sterimol/B1: 2.87226  Sterimol/B2: 2.99811  Sterimol/B3: 4.43142
  Sterimol/B4: 4.71682  Sterimol/L: 24.2013 
 
 Surface and Volume Properties
  Accessible surface: 704.881  Positive charged surface: 481.641  Negative charged surface: 223.24  Volume: 376.625
  Hydrophobic surface: 612.125  Hydrophilic surface: 92.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00032306
ANALYTICONDISCOVERY-ZINC04236463