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NCID-ZINC05124593

 MMsINC code: MMs02443738
Type: Neutral
Formula: C16H28N2
SMILES:   N(C)(C)C1CC(CC(C1=N)C=1CCC(CC=1)C)C
InChI:   InChI=1/C16H28N2/c1-11-5-7-13(8-6-11)14-9-12(2)10-15(16(14)17)18(3)4/h7,11-12,14-15,17H,5-6,8-10H2,1-4H3/b17-16-/t11-,12+,14+,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.414 g/mol  logS: -3.64704  SlogP: 3.72887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113674  Sterimol/B1: 2.85131  Sterimol/B2: 3.96742  Sterimol/B3: 4.26032
  Sterimol/B4: 5.72309  Sterimol/L: 13.9577 
 
 Surface and Volume Properties
  Accessible surface: 498.382  Positive charged surface: 412.568  Negative charged surface: 85.814  Volume: 281.375
  Hydrophobic surface: 417.781  Hydrophilic surface: 80.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules


MMs02443742
NCID-ZINC05124593


MMs02443740
NCID-ZINC05124593


MMs02443743
NCID-ZINC05124593


MMs02443741
NCID-ZINC05124593


MMs02443739
NCID-ZINC05124593