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PUBCHEM-ZINC03761944

 MMsINC code: MMs03073782
Type: Neutral
Formula: C26H28N2O2
SMILES:   OC(=O)C1CCN(CC1)C(c1ccc(cc1)-c1ccccc1)c1ncc(cc1)CC
InChI:   InChI=1/C26H28N2O2/c1-2-19-8-13-24(27-18-19)25(28-16-14-23(15-17-28)26(29)30)22-11-9-21(10-12-22)20-6-4-3-5-7-20/h3-13,18,23,25H,2,14-17H2,1H3,(H,29,30)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -5.32578  SlogP: 5.29247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134351  Sterimol/B1: 2.42666  Sterimol/B2: 2.94106  Sterimol/B3: 5.55711
  Sterimol/B4: 13.5565  Sterimol/L: 16.3285 
 
 Surface and Volume Properties
  Accessible surface: 697.88  Positive charged surface: 445.228  Negative charged surface: 242.408  Volume: 406.25
  Hydrophobic surface: 583.579  Hydrophilic surface: 114.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.