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OAKWOOD-ZINC04290692

 MMsINC code: MMs02551303
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.2282 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: 0.0641728  Sterimol/B1: 1.969  Sterimol/B2: 3.04901  Sterimol/B3: 3.82811
  Sterimol/B4: 5.65261  Sterimol/L: 14.9876 
 
 Surface and Volume Properties
  Accessible surface: 478.587  Positive charged surface: 388.434  Negative charged surface: 90.1527  Volume: 238.25
  Hydrophobic surface: 413.323  Hydrophilic surface: 65.264
 
 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


MMs02551304
OAKWOOD-ZINC04290692