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CHEMBRIDGE-ZINC02770264

 MMsINC code: MMs00716083
Type: Neutral
Formula: C24H27NO3
SMILES:   O(Cc1ccccc1)c1cc(ccc1OC)CNCCc1ccccc1OC
InChI:   InChI=1/C24H27NO3/c1-26-22-11-7-6-10-21(22)14-15-25-17-20-12-13-23(27-2)24(16-20)28-18-19-8-4-3-5-9-19/h3-13,16,25H,14-15,17-18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.484 g/mol  logS: -4.87379  SlogP: 5.14787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349654  Sterimol/B1: 3.58527  Sterimol/B2: 3.80484  Sterimol/B3: 4.7886
  Sterimol/B4: 7.42477  Sterimol/L: 19.7025 
 
 Surface and Volume Properties
  Accessible surface: 734.989  Positive charged surface: 516.669  Negative charged surface: 218.32  Volume: 391.5
  Hydrophobic surface: 694.825  Hydrophilic surface: 40.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs00716084
CHEMBRIDGE-ZINC02770264