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NCID-ZINC01665587

 MMsINC code: MMs02301735
Type: Ionized
Formula: C17H26N3O+
SMILES:   O(CCC#N)CCC[NH+]1CCN(CC1)c1cc(ccc1)C
InChI:   InChI=1/C17H25N3O/c1-16-5-2-6-17(15-16)20-11-9-19(10-12-20)8-4-14-21-13-3-7-18/h2,5-6,15H,3-4,8-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.415 g/mol  logS: -2.41225  SlogP: 1.0203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340556  Sterimol/B1: 2.20241  Sterimol/B2: 2.66584  Sterimol/B3: 4.17269
  Sterimol/B4: 6.84437  Sterimol/L: 20.8056 
 
 Surface and Volume Properties
  Accessible surface: 608.877  Positive charged surface: 464.192  Negative charged surface: 144.685  Volume: 314.5
  Hydrophobic surface: 485.786  Hydrophilic surface: 123.091
 
 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:


MMs02301734
NCID-ZINC01665587