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PUBCHEM-ZINC03688779

 MMsINC code: MMs03042762
Type: Neutral
Formula: C26H31N3O
SMILES:   O(C)c1c2ncccc2c(cc1)-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CCCCN
InChI:   InChI=1/C26H31N3O/c1-26(2,3)17-10-12-22-21(16-17)19(8-5-6-14-27)24(29-22)20-11-13-23(30-4)25-18(20)9-7-15-28-25/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)=113.704 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: 0.147776  Sterimol/B1: 3.51164  Sterimol/B2: 3.84269  Sterimol/B3: 6.17431
  Sterimol/B4: 9.14635  Sterimol/L: 18.3361 
 
 Surface and Volume Properties
  Accessible surface: 724.935  Positive charged surface: 535.497  Negative charged surface: 181.418  Volume: 419.625
  Hydrophobic surface: 559.039  Hydrophilic surface: 165.896
 
 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


MMs03042763
PUBCHEM-ZINC03688779