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ASINEX-ZINC03902202

 MMsINC code: MMs00293726
Type: Neutral
Formula: C16H26N2O
SMILES:   O(C)c1ccc(cc1)CNC1CC(N(CC1C)C)C
InChI:   InChI=1/C16H26N2O/c1-12-11-18(3)13(2)9-16(12)17-10-14-5-7-15(19-4)8-6-14/h5-8,12-13,16-17H,9-11H2,1-4H3/t12-,13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.397 g/mol  logS: -2.15501  SlogP: 2.7799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580821  Sterimol/B1: 2.3812  Sterimol/B2: 3.43611  Sterimol/B3: 3.6329
  Sterimol/B4: 6.03065  Sterimol/L: 17.1281 
 
 Surface and Volume Properties
  Accessible surface: 537.616  Positive charged surface: 424.291  Negative charged surface: 113.326  Volume: 288
  Hydrophobic surface: 478.09  Hydrophilic surface: 59.526
 
 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


MMs00293727
ASINEX-ZINC03902202