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NCID-ZINC01661464

 MMsINC code: MMs02298568
Type: Ionized
Formula: C16H24N3O+
SMILES:   O(CC[NH+]1C(CCCC1C)C)c1cc(N)ccc1C#N
InChI:   InChI=1/C16H23N3O/c1-12-4-3-5-13(2)19(12)8-9-20-16-10-15(18)7-6-14(16)11-17/h6-7,10,12-13H,3-5,8-9,18H2,1-2H3/p+1/t12-,13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.388 g/mol  logS: -2.78914  SlogP: 1.36508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157177  Sterimol/B1: 2.08034  Sterimol/B2: 3.73974  Sterimol/B3: 4.20784
  Sterimol/B4: 8.26827  Sterimol/L: 13.3334 
 
 Surface and Volume Properties
  Accessible surface: 515.082  Positive charged surface: 378.979  Negative charged surface: 136.103  Volume: 291.5
  Hydrophobic surface: 356.827  Hydrophilic surface: 158.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02298567
NCID-ZINC01661464