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CHEMBRIDGE-ZINC03002639

 MMsINC code: MMs00750811
Type: Neutral
Formula: C15H32N2
SMILES:   N(CCCNCCC(CCC=C(C)C)C)(C)C
InChI:   InChI=1/C15H32N2/c1-14(2)8-6-9-15(3)10-12-16-11-7-13-17(4)5/h8,15-16H,6-7,9-13H2,1-5H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.435 g/mol  logS: -2.87042  SlogP: 3.3003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347129  Sterimol/B1: 1.969  Sterimol/B2: 3.00577  Sterimol/B3: 3.76011
  Sterimol/B4: 6.05439  Sterimol/L: 20.3538 
 
 Surface and Volume Properties
  Accessible surface: 591.001  Positive charged surface: 494.716  Negative charged surface: 96.2847  Volume: 296.625
  Hydrophobic surface: 536.375  Hydrophilic surface: 54.626
 
 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


MMs00750812
CHEMBRIDGE-ZINC03002639