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CHEMDIV-ZINC03045790

 MMsINC code: MMs00907675
Type: Neutral
Formula: C26H33N3O2
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCC(CN(CC)CC)C
InChI:   InChI=1/C26H33N3O2/c1-5-29(6-2)18-19(4)17-27-26(30)23-16-25(28-24-11-9-8-10-22(23)24)20-12-14-21(15-13-20)31-7-3/h8-16,19H,5-7,17-18H2,1-4H3,(H,27,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -5.84817  SlogP: 5.0082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377854  Sterimol/B1: 2.15321  Sterimol/B2: 5.22136  Sterimol/B3: 7.75901
  Sterimol/B4: 9.30103  Sterimol/L: 17.9911 
 
 Surface and Volume Properties
  Accessible surface: 780.397  Positive charged surface: 508.664  Negative charged surface: 260.259  Volume: 437
  Hydrophobic surface: 639.746  Hydrophilic surface: 140.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00907676
CHEMDIV-ZINC03045790