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IBS-ZINC04812511

 MMsINC code: MMs01896089
Type: Ionized
Formula: C19H21N2O+
SMILES:   OC(C#CC[NH+]1CCCC1)(c1ccccc1)c1cccnc1
InChI:   InChI=1/C19H20N2O/c22-19(17-8-2-1-3-9-17,18-10-6-12-20-16-18)11-7-15-21-13-4-5-14-21/h1-3,6,8-10,12,16,22H,4-5,13-15H2/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.39 g/mol  logS: -3.01978  SlogP: 1.31111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124848  Sterimol/B1: 2.41776  Sterimol/B2: 3.5844  Sterimol/B3: 3.8189
  Sterimol/B4: 9.42791  Sterimol/L: 14.5257 
 
 Surface and Volume Properties
  Accessible surface: 572.747  Positive charged surface: 417.15  Negative charged surface: 155.597  Volume: 311.875
  Hydrophobic surface: 487.64  Hydrophilic surface: 85.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01896088
IBS-ZINC04812511