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CHEMBRIDGE-ZINC04981026

 MMsINC code: MMs00818350
Type: Neutral
Formula: C24H28N2O2
SMILES:   O(CC)c1ccccc1N1CCN(CC1)Cc1c2c(cccc2)c(OC)cc1
InChI:   InChI=1/C24H28N2O2/c1-3-28-24-11-7-6-10-22(24)26-16-14-25(15-17-26)18-19-12-13-23(27-2)21-9-5-4-8-20(19)21/h4-13H,3,14-18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.5 g/mol  logS: -5.43277  SlogP: 4.8357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110285  Sterimol/B1: 2.18245  Sterimol/B2: 3.40665  Sterimol/B3: 4.9625
  Sterimol/B4: 8.12485  Sterimol/L: 17.1304 
 
 Surface and Volume Properties
  Accessible surface: 676.396  Positive charged surface: 491.867  Negative charged surface: 176.143  Volume: 386.5
  Hydrophobic surface: 630.185  Hydrophilic surface: 46.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00818351
CHEMBRIDGE-ZINC04981026