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IBS-ZINC04301895

 MMsINC code: MMs01883430
Type: Neutral
Formula: C26H41N3O2
SMILES:   OC12C(CCCC1)C(N(CC2)CC(=O)N1CCCCC1)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C26H41N3O2/c1-3-27(4-2)22-13-11-21(12-14-22)25-23-10-6-7-15-26(23,31)16-19-29(25)20-24(30)28-17-8-5-9-18-28/h11-14,23,25,31H,3-10,15-20H2,1-2H3/t23-,25+,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=244.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.633 g/mol  logS: -4.15266  SlogP: 4.3089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110891  Sterimol/B1: 3.8498  Sterimol/B2: 4.00464  Sterimol/B3: 4.33205
  Sterimol/B4: 9.61231  Sterimol/L: 16.2979 
 
 Surface and Volume Properties
  Accessible surface: 712.571  Positive charged surface: 567.935  Negative charged surface: 144.637  Volume: 442
  Hydrophobic surface: 609.263  Hydrophilic surface: 103.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01883431
IBS-ZINC04301895