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PHARMEK-ZINC01873578

 MMsINC code: MMs02623626
Type: Ionized
Formula: C15H32N2+2
SMILES:   [NH2+](CCC[NH+](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/p+2/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.435 g/mol  logS: -2.53799  SlogP: 0.6094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443713  Sterimol/B1: 2.46612  Sterimol/B2: 3.39304  Sterimol/B3: 3.39708
  Sterimol/B4: 7.37993  Sterimol/L: 18.3331 
 
 Surface and Volume Properties
  Accessible surface: 567.724  Positive charged surface: 495.569  Negative charged surface: 72.1553  Volume: 294.125
  Hydrophobic surface: 448.239  Hydrophilic surface: 119.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02623625
PHARMEK-ZINC01873578