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PUBCHEM-ZINC06159443

 MMsINC code: MMs03570564
Type: Neutral
Formula: C26H31N3O
SMILES:   O(C)c1ccc2ncccc2c1-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CCCCN
InChI:   InChI=1/C26H31N3O/c1-26(2,3)17-10-11-22-20(16-17)18(8-5-6-14-27)25(29-22)24-19-9-7-15-28-21(19)12-13-23(24)30-4/h7,9-13,15-16,29H,5-6,8,14,27H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.554 g/mol  logS: -6.85839  SlogP: 5.97057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194105  Sterimol/B1: 4.6231  Sterimol/B2: 4.73811  Sterimol/B3: 5.16111
  Sterimol/B4: 8.68286  Sterimol/L: 16.3179 
 
 Surface and Volume Properties
  Accessible surface: 706.82  Positive charged surface: 513.937  Negative charged surface: 186.534  Volume: 419.625
  Hydrophobic surface: 544.575  Hydrophilic surface: 162.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03570565
PUBCHEM-ZINC06159443