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APOLLO-ZINC02383148

 MMsINC code: MMs00051869
Type: Tautomer
Formula: C19H22N2
SMILES:   N1CCN(CC1)C1c2c(CCc3c1cccc3)cccc2
InChI:   InChI=1/C19H22N2/c1-3-7-17-15(5-1)9-10-16-6-2-4-8-18(16)19(17)21-13-11-20-12-14-21/h1-8,19-20H,9-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.399 g/mol  logS: -3.78581  SlogP: 2.87524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200563  Sterimol/B1: 2.53573  Sterimol/B2: 2.9986  Sterimol/B3: 4.56211
  Sterimol/B4: 9.66189  Sterimol/L: 11.5495 
 
 Surface and Volume Properties
  Accessible surface: 494.315  Positive charged surface: 344.433  Negative charged surface: 149.882  Volume: 289.25
  Hydrophobic surface: 461.86  Hydrophilic surface: 32.455
 
 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:


MMs00051868
APOLLO-ZINC02383148