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ENAMINE-ZINC00552928

 MMsINC code: MMs01233011
Type: Tautomer
Formula: C18H26N2
SMILES:   n1c2c(n(CCC3CCCCC3)c1C(C)C)cccc2
InChI:   InChI=1/C18H26N2/c1-14(2)18-19-16-10-6-7-11-17(16)20(18)13-12-15-8-4-3-5-9-15/h6-7,10-11,14-15H,3-5,8-9,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.42 g/mol  logS: -5.09746  SlogP: 5.3965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993172  Sterimol/B1: 2.45788  Sterimol/B2: 2.49927  Sterimol/B3: 4.52969
  Sterimol/B4: 9.11835  Sterimol/L: 14.7422 
 
 Surface and Volume Properties
  Accessible surface: 540.588  Positive charged surface: 380.486  Negative charged surface: 160.102  Volume: 300.5
  Hydrophobic surface: 484.438  Hydrophilic surface: 56.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01233010
ENAMINE-ZINC00552928