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IBS-ZINC02248695

 MMsINC code: MMs01814822
Type: Ionized
Formula: C20H21N2O+
SMILES:   O=C(C([NH+]1CCc2c(C1)cccc2)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H20N2O/c1-14(22-11-10-15-6-2-3-7-16(15)13-22)20(23)18-12-21-19-9-5-4-8-17(18)19/h2-9,12,14,21H,10-11,13H2,1H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.401 g/mol  logS: -4.13217  SlogP: 2.64667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753735  Sterimol/B1: 2.27179  Sterimol/B2: 3.01791  Sterimol/B3: 4.16793
  Sterimol/B4: 8.01183  Sterimol/L: 16.6264 
 
 Surface and Volume Properties
  Accessible surface: 567.598  Positive charged surface: 344.372  Negative charged surface: 217.173  Volume: 316.125
  Hydrophobic surface: 482.05  Hydrophilic surface: 85.548
 
 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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Parent related molecule:


MMs01814821
IBS-ZINC02248695