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ENAMINE-ZINC00057534

 MMsINC code: MMs01222683
Type: Tautomer
Formula: C16H24N2
SMILES:   N1CCN=C1Cc1c(cc(cc1C)C(C)(C)C)C
InChI:   InChI=1/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.382 g/mol  logS: -4.80351  SlogP: 3.14511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160485  Sterimol/B1: 2.24429  Sterimol/B2: 2.53893  Sterimol/B3: 5.01374
  Sterimol/B4: 7.25052  Sterimol/L: 13.82 
 
 Surface and Volume Properties
  Accessible surface: 505.593  Positive charged surface: 384.885  Negative charged surface: 120.708  Volume: 272.875
  Hydrophobic surface: 406.563  Hydrophilic surface: 99.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01222682
ENAMINE-ZINC00057534