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CHEMSTAR-ZINC00242684

 MMsINC code: MMs01073977
Type: Neutral
Formula: C18H26N2O2
SMILES:   O(CC(O)Cn1c2c(nc1CC)cccc2)C1CCCCC1
InChI:   InChI=1/C18H26N2O2/c1-2-18-19-16-10-6-7-11-17(16)20(18)12-14(21)13-22-15-8-4-3-5-9-15/h6-7,10-11,14-15,21H,2-5,8-9,12-13H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.418 g/mol  logS: -3.30389  SlogP: 3.57527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493039  Sterimol/B1: 2.42182  Sterimol/B2: 2.47229  Sterimol/B3: 4.27546
  Sterimol/B4: 9.0613  Sterimol/L: 16.8769 
 
 Surface and Volume Properties
  Accessible surface: 581.766  Positive charged surface: 420.819  Negative charged surface: 160.947  Volume: 315.375
  Hydrophobic surface: 503.868  Hydrophilic surface: 77.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01073978
CHEMSTAR-ZINC00242684