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PUBCHEM-ZINC05973191

 MMsINC code: MMs03468677
Type: Neutral
Formula: C15H34N2
SMILES:   N(CCCCC)(CCCCC)CCNC(C)C
InChI:   InChI=1/C15H34N2/c1-5-7-9-12-17(13-10-8-6-2)14-11-16-15(3)4/h15-16H,5-14H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.451 g/mol  logS: -3.02863  SlogP: 3.6668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646055  Sterimol/B1: 2.41785  Sterimol/B2: 3.08565  Sterimol/B3: 3.19392
  Sterimol/B4: 12.5172  Sterimol/L: 14.746 
 
 Surface and Volume Properties
  Accessible surface: 612.447  Positive charged surface: 492.903  Negative charged surface: 119.544  Volume: 301.25
  Hydrophobic surface: 507.543  Hydrophilic surface: 104.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03468678
PUBCHEM-ZINC05973191