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CHEMDIV-ZINC03046023

 MMsINC code: MMs00907726
Type: Neutral
Formula: C26H31N3O
SMILES:   O=C(NCCCN1CCCCC1)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C26H31N3O/c1-19-11-12-21(17-20(19)2)25-18-23(22-9-4-5-10-24(22)28-25)26(30)27-13-8-16-29-14-6-3-7-15-29/h4-5,9-12,17-18H,3,6-8,13-16H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.554 g/mol  logS: -6.31638  SlogP: 5.12444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164419  Sterimol/B1: 2.10072  Sterimol/B2: 3.05841  Sterimol/B3: 3.37342
  Sterimol/B4: 13.0057  Sterimol/L: 19.0772 
 
 Surface and Volume Properties
  Accessible surface: 735.633  Positive charged surface: 498.149  Negative charged surface: 227.442  Volume: 420.5
  Hydrophobic surface: 683.082  Hydrophilic surface: 52.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00907727
CHEMDIV-ZINC03046023