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IBS-ZINC00518578

 MMsINC code: MMs01744077
Type: Tautomer
Formula: C18H24N2
SMILES:   N12C(C3C(CCCC3)C1)C1Nc3c(C1CC2)cccc3
InChI:   InChI=1/C18H24N2/c1-2-6-13-12(5-1)11-20-10-9-15-14-7-3-4-8-16(14)19-17(15)18(13)20/h3-4,7-8,12-13,15,17-19H,1-2,5-6,9-11H2/t12-,13-,15-,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.404 g/mol  logS: -3.37259  SlogP: 3.4586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139655  Sterimol/B1: 2.35386  Sterimol/B2: 3.97008  Sterimol/B3: 4.87988
  Sterimol/B4: 5.60651  Sterimol/L: 13.2456 
 
 Surface and Volume Properties
  Accessible surface: 485.552  Positive charged surface: 373.996  Negative charged surface: 111.555  Volume: 280.375
  Hydrophobic surface: 464.592  Hydrophilic surface: 20.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs01744076
IBS-ZINC00518578