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OAKWOOD-ZINC04290713

 MMsINC code: MMs02551337
Type: Neutral
Formula: C12H26N2
SMILES:   N(CCNC(C)(C)C)C1CCCCC1
InChI:   InChI=1/C12H26N2/c1-12(2,3)14-10-9-13-11-7-5-4-6-8-11/h11,13-14H,4-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.354 g/mol  logS: -1.57719  SlogP: 2.2968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693781  Sterimol/B1: 2.12  Sterimol/B2: 3.1378  Sterimol/B3: 4.51116
  Sterimol/B4: 4.77732  Sterimol/L: 15.0027 
 
 Surface and Volume Properties
  Accessible surface: 477.14  Positive charged surface: 374.535  Negative charged surface: 102.605  Volume: 235.75
  Hydrophobic surface: 391.64  Hydrophilic surface: 85.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs02551338
OAKWOOD-ZINC04290713