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CHEMBRIDGE-ZINC04873440

 MMsINC code: MMs00808364
Type: Neutral
Formula: C25H26N2O
SMILES:   O=C(Nc1cccc(C)c1C)c1ccc(cc1)CN1CCc2c(C1)cccc2
InChI:   InChI=1/C25H26N2O/c1-18-6-5-9-24(19(18)2)26-25(28)22-12-10-20(11-13-22)16-27-15-14-21-7-3-4-8-23(21)17-27/h3-13H,14-17H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.496 g/mol  logS: -5.81248  SlogP: 5.64681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413301  Sterimol/B1: 3.40899  Sterimol/B2: 3.51982  Sterimol/B3: 3.87391
  Sterimol/B4: 6.9145  Sterimol/L: 18.7891 
 
 Surface and Volume Properties
  Accessible surface: 667.025  Positive charged surface: 415.156  Negative charged surface: 251.868  Volume: 383.625
  Hydrophobic surface: 629.749  Hydrophilic surface: 37.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00808365
CHEMBRIDGE-ZINC04873440