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AURORAFEINCHEMIE-ZINC00486171

 MMsINC code: MMs00446959
Type: Ionized
Formula: C18H22N3O+
SMILES:   OC(C([NH+](C(C#N)c1ccc(N)cc1)C)C)c1ccccc1
InChI:   InChI=1/C18H21N3O/c1-13(18(22)15-6-4-3-5-7-15)21(2)17(12-19)14-8-10-16(20)11-9-14/h3-11,13,17-18,22H,20H2,1-2H3/p+1/t13-,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.394 g/mol  logS: -3.22276  SlogP: 1.66128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316382  Sterimol/B1: 2.48724  Sterimol/B2: 2.56638  Sterimol/B3: 7.39753
  Sterimol/B4: 8.37527  Sterimol/L: 11.9984 
 
 Surface and Volume Properties
  Accessible surface: 520.008  Positive charged surface: 339.344  Negative charged surface: 180.664  Volume: 314.5
  Hydrophobic surface: 335.609  Hydrophilic surface: 184.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00446958
AURORAFEINCHEMIE-ZINC00486171