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CHEMDIV-ZINC06858139

 MMsINC code: MMs01047668
Type: Neutral
Formula: C28H37N3O
SMILES:   O=C(NCCCN1CCCCC1C)CCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2
InChI:   InChI=1/C28H37N3O/c1-22-11-13-24(14-12-22)20-31-21-25(26-9-3-4-10-27(26)31)15-16-28(32)29-17-7-19-30-18-6-5-8-23(30)2/h3-4,9-14,21,23H,5-8,15-20H2,1-2H3,(H,29,32)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.624 g/mol  logS: -5.08115  SlogP: 5.57769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255437  Sterimol/B1: 2.49348  Sterimol/B2: 2.87129  Sterimol/B3: 5.1022
  Sterimol/B4: 8.25248  Sterimol/L: 24.4159 
 
 Surface and Volume Properties
  Accessible surface: 813.517  Positive charged surface: 572.332  Negative charged surface: 236.274  Volume: 462.25
  Hydrophobic surface: 725.981  Hydrophilic surface: 87.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01047669
CHEMDIV-ZINC06858139