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AURORAFEINCHEMIE-ZINC03999352

 MMsINC code: MMs00460038
Type: Neutral
Formula: C28H42N2O2
SMILES:   O1CCC(CC1(C)C)(CCN(Cc1ccc(N(C)C)cc1)CCC)c1ccc(OC)cc1
InChI:   InChI=1/C28H42N2O2/c1-7-18-30(21-23-8-12-25(13-9-23)29(4)5)19-16-28(17-20-32-27(2,3)22-28)24-10-14-26(31-6)15-11-24/h8-15H,7,16-22H2,1-6H3/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=237.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.656 g/mol  logS: -4.8928  SlogP: 6.1567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12729  Sterimol/B1: 2.5104  Sterimol/B2: 3.88707  Sterimol/B3: 4.59122
  Sterimol/B4: 11.1577  Sterimol/L: 15.462 
 
 Surface and Volume Properties
  Accessible surface: 709.027  Positive charged surface: 557.97  Negative charged surface: 151.056  Volume: 471.125
  Hydrophobic surface: 640.954  Hydrophilic surface: 68.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00460039
AURORAFEINCHEMIE-ZINC03999352