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COMGENEX-ZINC04908714

 MMsINC code: MMs01167085
Type: Neutral
Formula: C26H34N2O3
SMILES:   O(Cc1ccccc1)CC(O)CN(Cc1n(ccc1)Cc1ccccc1C)CCOC
InChI:   InChI=1/C26H34N2O3/c1-22-9-6-7-12-24(22)17-28-14-8-13-25(28)18-27(15-16-30-2)19-26(29)21-31-20-23-10-4-3-5-11-23/h3-14,26,29H,15-21H2,1-2H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.569 g/mol  logS: -3.83894  SlogP: 4.67012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966999  Sterimol/B1: 2.86692  Sterimol/B2: 3.28067  Sterimol/B3: 6.25048
  Sterimol/B4: 8.02476  Sterimol/L: 19.9534 
 
 Surface and Volume Properties
  Accessible surface: 752.306  Positive charged surface: 507.847  Negative charged surface: 244.459  Volume: 443.5
  Hydrophobic surface: 676.771  Hydrophilic surface: 75.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs01167086
COMGENEX-ZINC04908714