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IBS-ZINC01826987

 MMsINC code: MMs01777702
Type: Neutral
Formula: C17H22N3+
SMILES:   [N+]1(CCc2n(c3c(cc(cc3)C)c2C1)CCC#N)(C)C
InChI:   InChI=1/C17H22N3/c1-13-5-6-16-14(11-13)15-12-20(2,3)10-7-17(15)19(16)9-4-8-18/h5-6,11H,4,7,9-10,12H2,1-3H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.384 g/mol  logS: -2.37986  SlogP: 3.52867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988627  Sterimol/B1: 2.18734  Sterimol/B2: 3.02703  Sterimol/B3: 3.5645
  Sterimol/B4: 11.071  Sterimol/L: 12.8662 
 
 Surface and Volume Properties
  Accessible surface: 519.71  Positive charged surface: 383.638  Negative charged surface: 130.444  Volume: 287.125
  Hydrophobic surface: 394.503  Hydrophilic surface: 125.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.