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PHARMEK-ZINC01873578

 MMsINC code: MMs02623625
Type: Neutral
Formula: C15H30N2
SMILES:   N(CCCN(C)C)C1CC(CC(=C1)C)CCC
InChI:   InChI=1/C15H30N2/c1-5-7-14-10-13(2)11-15(12-14)16-8-6-9-17(3)4/h11,14-16H,5-10,12H2,1-4H3/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.419 g/mol  logS: -2.58677  SlogP: 3.0527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423817  Sterimol/B1: 2.53883  Sterimol/B2: 3.08358  Sterimol/B3: 3.29336
  Sterimol/B4: 6.91482  Sterimol/L: 18.1806 
 
 Surface and Volume Properties
  Accessible surface: 552.625  Positive charged surface: 467.209  Negative charged surface: 85.416  Volume: 287.375
  Hydrophobic surface: 495.486  Hydrophilic surface: 57.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02623626
PHARMEK-ZINC01873578