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COMGENEX-ZINC04926725

 MMsINC code: MMs01170150
Type: Neutral
Formula: C26H32N2O2
SMILES:   O(Cc1ccccc1)CC(O)CN(Cc1n(ccc1)Cc1ccccc1C)CC=C
InChI:   InChI=1/C26H32N2O2/c1-3-15-27(19-26(29)21-30-20-23-11-5-4-6-12-23)18-25-14-9-16-28(25)17-24-13-8-7-10-22(24)2/h3-14,16,26,29H,1,15,17-21H2,2H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.554 g/mol  logS: -4.19253  SlogP: 5.20972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852463  Sterimol/B1: 2.45355  Sterimol/B2: 3.41252  Sterimol/B3: 6.20468
  Sterimol/B4: 8.46285  Sterimol/L: 19.4589 
 
 Surface and Volume Properties
  Accessible surface: 736.162  Positive charged surface: 446.352  Negative charged surface: 289.81  Volume: 429.625
  Hydrophobic surface: 614.078  Hydrophilic surface: 122.084
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01170151
COMGENEX-ZINC04926725