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AURORAFEINCHEMIE-ZINC00486173

 MMsINC code: MMs00446961
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)=79.0406 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: 0.0819412  Sterimol/B1: 2.13663  Sterimol/B2: 3.70662  Sterimol/B3: 3.86805
  Sterimol/B4: 6.43186  Sterimol/L: 17.109 
 
 Surface and Volume Properties
  Accessible surface: 558.677  Positive charged surface: 352.981  Negative charged surface: 205.695  Volume: 313.25
  Hydrophobic surface: 379.825  Hydrophilic surface: 178.852
 
 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:


MMs00446960
AURORAFEINCHEMIE-ZINC00486173