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IBS-ZINC04362176

 MMsINC code: MMs01885560
Type: Tautomer
Formula: C18H21N3
SMILES:   n1c2c(cccc2)c(NCCCN(C)C)c2c1cccc2
InChI:   InChI=1/C18H21N3/c1-21(2)13-7-12-19-18-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)18/h3-6,8-11H,7,12-13H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.387 g/mol  logS: -3.71622  SlogP: 3.7516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571291  Sterimol/B1: 2.26678  Sterimol/B2: 4.06412  Sterimol/B3: 5.46695
  Sterimol/B4: 6.64951  Sterimol/L: 14.8322 
 
 Surface and Volume Properties
  Accessible surface: 548.937  Positive charged surface: 387.916  Negative charged surface: 151.99  Volume: 295.625
  Hydrophobic surface: 500.621  Hydrophilic surface: 48.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01885559
IBS-ZINC04362176