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CHEMBRIDGE-ZINC02679935

 MMsINC code: MMs00713245
Type: Neutral
Formula: C25H34N2O4
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)CC(O)COc1ccccc1C(C)(C)C
InChI:   InChI=1/C25H34N2O4/c1-25(2,3)21-6-4-5-7-22(21)29-17-20(28)16-27-12-10-26(11-13-27)15-19-8-9-23-24(14-19)31-18-30-23/h4-9,14,20,28H,10-13,15-18H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.557 g/mol  logS: -4.60647  SlogP: 3.5367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381213  Sterimol/B1: 2.66429  Sterimol/B2: 3.50323  Sterimol/B3: 4.07091
  Sterimol/B4: 7.33615  Sterimol/L: 21.9611 
 
 Surface and Volume Properties
  Accessible surface: 741.52  Positive charged surface: 539.428  Negative charged surface: 202.092  Volume: 429.5
  Hydrophobic surface: 591.109  Hydrophilic surface: 150.411
 
 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


MMs00713246
CHEMBRIDGE-ZINC02679935