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OAKWOOD-ZINC04290691

 MMsINC code: MMs02551301
Type: Neutral
Formula: C12H26N2
SMILES:   N(CCNC(CC)C)C1CCCCC1
InChI:   InChI=1/C12H26N2/c1-3-11(2)13-9-10-14-12-7-5-4-6-8-12/h11-14H,3-10H2,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.24514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.354 g/mol  logS: -1.45175  SlogP: 2.2968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657826  Sterimol/B1: 1.97941  Sterimol/B2: 2.77229  Sterimol/B3: 4.05073
  Sterimol/B4: 5.57256  Sterimol/L: 14.986 
 
 Surface and Volume Properties
  Accessible surface: 480.129  Positive charged surface: 391.305  Negative charged surface: 88.8237  Volume: 236.25
  Hydrophobic surface: 410.48  Hydrophilic surface: 69.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02551302
OAKWOOD-ZINC04290691