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PUBCHEM-ZINC06910262

 MMsINC code: MMs03900298
Type: Neutral
Formula: C26H27N3O
SMILES:   On1c2c(cccc2)c(C(N2CCC(CC2)C)c2ncccc2)c1-c1ccccc1
InChI:   InChI=1/C26H27N3O/c1-19-14-17-28(18-15-19)26(22-12-7-8-16-27-22)24-21-11-5-6-13-23(21)29(30)25(24)20-9-3-2-4-10-20/h2-13,16,19,26,30H,14-15,17-18H2,1H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.522 g/mol  logS: -5.48792  SlogP: 5.8574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.481427  Sterimol/B1: 2.7085  Sterimol/B2: 4.21304  Sterimol/B3: 8.33506
  Sterimol/B4: 8.8808  Sterimol/L: 14.8012 
 
 Surface and Volume Properties
  Accessible surface: 657.108  Positive charged surface: 424.172  Negative charged surface: 231.444  Volume: 404.375
  Hydrophobic surface: 592.359  Hydrophilic surface: 64.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03900299
PUBCHEM-ZINC06910262