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NCID-ZINC01665580

 MMsINC code: MMs02301721
Type: Ionized
Formula: C16H24N3O+
SMILES:   O(CCC#N)CC[NH+]1CCN(CC1)c1cc(ccc1)C
InChI:   InChI=1/C16H23N3O/c1-15-4-2-5-16(14-15)19-9-7-18(8-10-19)11-13-20-12-3-6-17/h2,4-5,14H,3,7-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.388 g/mol  logS: -2.21048  SlogP: 0.630204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989165  Sterimol/B1: 2.40906  Sterimol/B2: 3.48547  Sterimol/B3: 5.00033
  Sterimol/B4: 5.95303  Sterimol/L: 17.6388 
 
 Surface and Volume Properties
  Accessible surface: 568.814  Positive charged surface: 434.247  Negative charged surface: 134.566  Volume: 297.5
  Hydrophobic surface: 455.7  Hydrophilic surface: 113.114
 
 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:


MMs02301720
NCID-ZINC01665580