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NCID-ZINC01665581

 MMsINC code: MMs02301723
Type: Ionized
Formula: C16H24N3O+
SMILES:   O(CCC#N)CC[NH+]1CCN(CC1)c1ccccc1C
InChI:   InChI=1/C16H23N3O/c1-15-5-2-3-6-16(15)19-10-8-18(9-11-19)12-14-20-13-4-7-17/h2-3,5-6H,4,8-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.388 g/mol  logS: -1.89703  SlogP: 0.630204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876584  Sterimol/B1: 2.50991  Sterimol/B2: 2.65011  Sterimol/B3: 4.84419
  Sterimol/B4: 6.4524  Sterimol/L: 17.4268 
 
 Surface and Volume Properties
  Accessible surface: 557.838  Positive charged surface: 416.761  Negative charged surface: 141.077  Volume: 297.875
  Hydrophobic surface: 447.364  Hydrophilic surface: 110.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02301722
NCID-ZINC01665581