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ASINEX-ZINC03084354

 MMsINC code: MMs00285566
Type: Neutral
Formula: C25H36N2O
SMILES:   Oc1ccc(cc1CN1CCN(CC1)c1ccccc1)C(CC(C)(C)C)(C)C
InChI:   InChI=1/C25H36N2O/c1-24(2,3)19-25(4,5)21-11-12-23(28)20(17-21)18-26-13-15-27(16-14-26)22-9-7-6-8-10-22/h6-12,17,28H,13-16,18-19H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=277.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.576 g/mol  logS: -6.84543  SlogP: 5.6946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748388  Sterimol/B1: 3.33226  Sterimol/B2: 3.63975  Sterimol/B3: 4.48295
  Sterimol/B4: 7.73479  Sterimol/L: 18.454 
 
 Surface and Volume Properties
  Accessible surface: 668.313  Positive charged surface: 458.917  Negative charged surface: 209.396  Volume: 409
  Hydrophobic surface: 538.106  Hydrophilic surface: 130.207
 
 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


MMs00285567
ASINEX-ZINC03084354