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PUBCHEM-ZINC03687369

 MMsINC code: MMs03041998
Type: Neutral
Formula: C24H32N2O3
SMILES:   O(CC)c1cc(ccc1OCC)-c1[nH]c2c(cc(OCC)cc2)c1CCCCN
InChI:   InChI=1/C24H32N2O3/c1-4-27-18-11-12-21-20(16-18)19(9-7-8-14-25)24(26-21)17-10-13-22(28-5-2)23(15-17)29-6-3/h10-13,15-16,26H,4-9,14,25H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.531 g/mol  logS: -5.33266  SlogP: 5.31237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140791  Sterimol/B1: 4.47238  Sterimol/B2: 5.09702  Sterimol/B3: 5.75221
  Sterimol/B4: 7.87627  Sterimol/L: 20.2854 
 
 Surface and Volume Properties
  Accessible surface: 755.801  Positive charged surface: 561.051  Negative charged surface: 190.404  Volume: 411.75
  Hydrophobic surface: 580.576  Hydrophilic surface: 175.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03041999
PUBCHEM-ZINC03687369