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NCID-ZINC01620432

 MMsINC code: MMs02268624
Type: Neutral
Formula: C19H30N2O2
SMILES:   O(C(=O)c1ccccc1)C1C(CCCC1CN(C)C)CN(C)C
InChI:   InChI=1/C19H30N2O2/c1-20(2)13-16-11-8-12-17(14-21(3)4)18(16)23-19(22)15-9-6-5-7-10-15/h5-7,9-10,16-18H,8,11-14H2,1-4H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.461 g/mol  logS: -2.78265  SlogP: 2.7515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197872  Sterimol/B1: 2.53482  Sterimol/B2: 3.39543  Sterimol/B3: 5.81631
  Sterimol/B4: 8.63057  Sterimol/L: 14.0708 
 
 Surface and Volume Properties
  Accessible surface: 603.512  Positive charged surface: 482.07  Negative charged surface: 121.443  Volume: 341.5
  Hydrophobic surface: 583.152  Hydrophilic surface: 20.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02268625
NCID-ZINC01620432