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CHEMDIV-ZINC06747725

 MMsINC code: MMs01010033
Type: Neutral
Formula: C24H26N2O5
SMILES:   O1c2c(ccc(c2)C)C(=CC1=O)CN1CCN(CC1)C(=O)c1ccc(OC)cc1OC
InChI:   InChI=1/C24H26N2O5/c1-16-4-6-19-17(13-23(27)31-22(19)12-16)15-25-8-10-26(11-9-25)24(28)20-7-5-18(29-2)14-21(20)30-3/h4-7,12-14H,8-11,15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -5.23648  SlogP: 2.77262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464029  Sterimol/B1: 2.39076  Sterimol/B2: 3.50991  Sterimol/B3: 4.06154
  Sterimol/B4: 8.59447  Sterimol/L: 18.9393 
 
 Surface and Volume Properties
  Accessible surface: 706.442  Positive charged surface: 505.608  Negative charged surface: 200.834  Volume: 401.375
  Hydrophobic surface: 592.043  Hydrophilic surface: 114.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs01010034
CHEMDIV-ZINC06747725