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PUBCHEM-ZINC05856316

 MMsINC code: MMs03419842
Type: Neutral
Formula: C28H40N2O
SMILES:   Oc1c(cc(cc1C(C)(C)C)CN1CCN(CC1)C\C=C/c1ccccc1)C(C)(C)C
InChI:   InChI=1/C28H40N2O/c1-27(2,3)24-19-23(20-25(26(24)31)28(4,5)6)21-30-17-15-29(16-18-30)14-10-13-22-11-8-7-9-12-22/h7-13,19-20,31H,14-18,21H2,1-6H3/b13-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.641 g/mol  logS: -6.62709  SlogP: 6.0846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211286  Sterimol/B1: 2.42215  Sterimol/B2: 5.44536  Sterimol/B3: 5.82633
  Sterimol/B4: 9.71401  Sterimol/L: 15.9817 
 
 Surface and Volume Properties
  Accessible surface: 749.22  Positive charged surface: 534.691  Negative charged surface: 214.528  Volume: 460
  Hydrophobic surface: 621.605  Hydrophilic surface: 127.615
 
 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


MMs03419843
PUBCHEM-ZINC05856316