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PUBCHEM-ZINC06026745

 MMsINC code: MMs03501647
Type: Neutral
Formula: C26H31N3O
SMILES:   O(C)c1ccc2ncccc2c1-c1[nH]c2c(cc(cc2)C(CC)C)c1CCCCN
InChI:   InChI=1/C26H31N3O/c1-4-17(2)18-10-11-23-21(16-18)19(8-5-6-14-27)26(29-23)25-20-9-7-15-28-22(20)12-13-24(25)30-3/h7,9-13,15-17,29H,4-6,8,14,27H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.554 g/mol  logS: -6.85839  SlogP: 6.18657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173146  Sterimol/B1: 3.31499  Sterimol/B2: 5.57371  Sterimol/B3: 6.40949
  Sterimol/B4: 7.87373  Sterimol/L: 16.9827 
 
 Surface and Volume Properties
  Accessible surface: 713.186  Positive charged surface: 525.21  Negative charged surface: 181.671  Volume: 420.5
  Hydrophobic surface: 562.141  Hydrophilic surface: 151.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs03501648
PUBCHEM-ZINC06026745