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OAKWOOD-ZINC02549443

 MMsINC code: MMs02545758
Type: Neutral
Formula: C13H30N2
SMILES:   N(CC(N)C)(CCCCC)CCCCC
InChI:   InChI=1/C13H30N2/c1-4-6-8-10-15(12-13(3)14)11-9-7-5-2/h13H,4-12,14H2,1-3H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.397 g/mol  logS: -2.62584  SlogP: 3.016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780024  Sterimol/B1: 2.44236  Sterimol/B2: 3.27618  Sterimol/B3: 3.53295
  Sterimol/B4: 9.15785  Sterimol/L: 15.4925 
 
 Surface and Volume Properties
  Accessible surface: 534.288  Positive charged surface: 431.362  Negative charged surface: 102.926  Volume: 265.125
  Hydrophobic surface: 420.208  Hydrophilic surface: 114.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02545759
OAKWOOD-ZINC02549443