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MAYBRIDGE-ZINC04334643

 MMsINC code: MMs02167746
Type: Neutral
Formula: C25H26N2O
SMILES:   OC(CN1CCN(CC1)C1c2c(-c3c1cccc3)cccc2)c1ccccc1
InChI:   InChI=1/C25H26N2O/c28-24(19-8-2-1-3-9-19)18-26-14-16-27(17-15-26)25-22-12-6-4-10-20(22)21-11-5-7-13-23(21)25/h1-13,24-25,28H,14-18H2/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.496 g/mol  logS: -5.4172  SlogP: 4.2986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995549  Sterimol/B1: 3.2997  Sterimol/B2: 5.09768  Sterimol/B3: 5.21922
  Sterimol/B4: 6.6085  Sterimol/L: 17.2657 
 
 Surface and Volume Properties
  Accessible surface: 648.997  Positive charged surface: 402.543  Negative charged surface: 240.419  Volume: 380.875
  Hydrophobic surface: 609.182  Hydrophilic surface: 39.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02167747
MAYBRIDGE-ZINC04334643