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AURORAFEINCHEMIE-ZINC01323224

 MMsINC code: MMs00448374
Type: Neutral
Formula: C26H34N2O2
SMILES:   OC12C(CCCC1)C(N(CC2)C(=O)c1ccccc1)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C26H34N2O2/c1-3-27(4-2)22-15-13-20(14-16-22)24-23-12-8-9-17-26(23,30)18-19-28(24)25(29)21-10-6-5-7-11-21/h5-7,10-11,13-16,23-24,30H,3-4,8-9,12,17-19H2,1-2H3/t23-,24-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.57 g/mol  logS: -5.26852  SlogP: 5.1368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111347  Sterimol/B1: 3.13017  Sterimol/B2: 4.97798  Sterimol/B3: 5.05582
  Sterimol/B4: 7.85564  Sterimol/L: 15.79 
 
 Surface and Volume Properties
  Accessible surface: 672.878  Positive charged surface: 460.239  Negative charged surface: 212.639  Volume: 419
  Hydrophobic surface: 567.707  Hydrophilic surface: 105.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.