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ASINEX-ZINC00875128

 MMsINC code: MMs00203334
Type: Neutral
Formula: C26H38N2O
SMILES:   Oc1c(cc(cc1C(C)(C)C)CN1CCN(CC1)Cc1ccccc1)C(C)(C)C
InChI:   InChI=1/C26H38N2O/c1-25(2,3)22-16-21(17-23(24(22)29)26(4,5)6)19-28-14-12-27(13-15-28)18-20-10-8-7-9-11-20/h7-11,16-17,29H,12-15,18-19H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.603 g/mol  logS: -6.12127  SlogP: 5.8378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118991  Sterimol/B1: 2.08172  Sterimol/B2: 3.68674  Sterimol/B3: 5.00349
  Sterimol/B4: 9.11758  Sterimol/L: 17.4437 
 
 Surface and Volume Properties
  Accessible surface: 718.472  Positive charged surface: 512.171  Negative charged surface: 206.302  Volume: 430.875
  Hydrophobic surface: 589.056  Hydrophilic surface: 129.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00203335
ASINEX-ZINC00875128