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NCID-ZINC05464971

 MMsINC code: MMs02464871
Type: Neutral
Formula: C18H22N3+
SMILES:   [NH+]1(CC(C)=C(CC1C#N)C)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H21N3/c1-13-9-16(10-19)21(12-14(13)2)8-7-15-11-20-18-6-4-3-5-17(15)18/h3-6,11,16,20H,7-9,12H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.395 g/mol  logS: -2.84461  SlogP: 2.22755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745298  Sterimol/B1: 3.5357  Sterimol/B2: 3.54616  Sterimol/B3: 4.53317
  Sterimol/B4: 5.7544  Sterimol/L: 15.8851 
 
 Surface and Volume Properties
  Accessible surface: 558.417  Positive charged surface: 352.21  Negative charged surface: 201.447  Volume: 303.375
  Hydrophobic surface: 426.305  Hydrophilic surface: 132.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs02464872
NCID-ZINC05464971