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PUBCHEM-ZINC03725806

 MMsINC code: MMs03058116
Type: Neutral
Formula: C23H32N2O4
SMILES:   O(CC)c1cc(ccc1OCC)C(N1CCNCC1)c1cc(OC)ccc1OC
InChI:   InChI=1/C23H32N2O4/c1-5-28-21-9-7-17(15-22(21)29-6-2)23(25-13-11-24-12-14-25)19-16-18(26-3)8-10-20(19)27-4/h7-10,15-16,23-24H,5-6,11-14H2,1-4H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.519 g/mol  logS: -3.79595  SlogP: 3.5913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.342613  Sterimol/B1: 2.343  Sterimol/B2: 4.46843  Sterimol/B3: 7.56516
  Sterimol/B4: 7.71592  Sterimol/L: 15.175 
 
 Surface and Volume Properties
  Accessible surface: 708.502  Positive charged surface: 583.285  Negative charged surface: 125.217  Volume: 406.25
  Hydrophobic surface: 607.526  Hydrophilic surface: 100.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03058117
PUBCHEM-ZINC03725806