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PUBCHEM-ZINC03619905

 MMsINC code: MMs03023928
Type: Ionized
Formula: C17H28N2+2
SMILES:   [NH+]1(CC[NH+](CC1)C)C1(CCCCC1)c1ccccc1
InChI:   InChI=1/C17H26N2/c1-18-12-14-19(15-13-18)17(10-6-3-7-11-17)16-8-4-2-5-9-16/h2,4-5,8-9H,3,6-7,10-15H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.425 g/mol  logS: -2.72542  SlogP: 0.5707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203202  Sterimol/B1: 3.67048  Sterimol/B2: 3.67192  Sterimol/B3: 5.00852
  Sterimol/B4: 6.7325  Sterimol/L: 13.345 
 
 Surface and Volume Properties
  Accessible surface: 501.738  Positive charged surface: 403.387  Negative charged surface: 98.3508  Volume: 294.875
  Hydrophobic surface: 448.89  Hydrophilic surface: 52.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03023927
PUBCHEM-ZINC03619905