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CHEMBRIDGE-ZINC02828437

 MMsINC code: MMs00721594
Type: Neutral
Formula: C24H27NO3
SMILES:   O(CC(O)CN(Cc1ccccc1)CCO)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C24H27NO3/c26-16-15-25(17-20-7-3-1-4-8-20)18-23(27)19-28-24-13-11-22(12-14-24)21-9-5-2-6-10-21/h1-14,23,26-27H,15-19H2/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.484 g/mol  logS: -5.12235  SlogP: 3.8542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456578  Sterimol/B1: 3.02384  Sterimol/B2: 3.50831  Sterimol/B3: 4.16623
  Sterimol/B4: 5.88289  Sterimol/L: 22.7473 
 
 Surface and Volume Properties
  Accessible surface: 685.606  Positive charged surface: 425.352  Negative charged surface: 249.744  Volume: 385.875
  Hydrophobic surface: 599.751  Hydrophilic surface: 85.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00721595
CHEMBRIDGE-ZINC02828437