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IBS-ZINC02227535

 MMsINC code: MMs01809073
Type: Neutral
Formula: C16H32N2
SMILES:   N1(CCCCCC1)CCCCN1CCCCCC1
InChI:   InChI=1/C16H32N2/c1-2-6-12-17(11-5-1)15-9-10-16-18-13-7-3-4-8-14-18/h1-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.446 g/mol  logS: -1.7017  SlogP: 3.5186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470975  Sterimol/B1: 2.63444  Sterimol/B2: 2.89349  Sterimol/B3: 3.86024
  Sterimol/B4: 5.0297  Sterimol/L: 16.8714 
 
 Surface and Volume Properties
  Accessible surface: 539.632  Positive charged surface: 468.863  Negative charged surface: 70.7694  Volume: 291.5
  Hydrophobic surface: 539.632  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01809074
IBS-ZINC02227535