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IBS-ZINC02090304

 MMsINC code: MMs01782052
Type: Tautomer
Formula: C19H18N2
SMILES:   [nH]1c2C3N(Cc4c3cccc4)C(Cc2c2c1cccc2)C
InChI:   InChI=1/C19H18N2/c1-12-10-16-15-8-4-5-9-17(15)20-18(16)19-14-7-3-2-6-13(14)11-21(12)19/h2-9,12,19-20H,10-11H2,1H3/t12-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.367 g/mol  logS: -4.10053  SlogP: 4.37937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461381  Sterimol/B1: 2.33615  Sterimol/B2: 2.57235  Sterimol/B3: 3.45511
  Sterimol/B4: 9.19415  Sterimol/L: 13.9951 
 
 Surface and Volume Properties
  Accessible surface: 499.503  Positive charged surface: 300.512  Negative charged surface: 193.626  Volume: 280
  Hydrophobic surface: 457.089  Hydrophilic surface: 42.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01782051
IBS-ZINC02090304