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PUBCHEM-ZINC06168346

 MMsINC code: MMs03576851
Type: Neutral
Formula: C13H26N2
SMILES:   N1CCC(CC)C1C1CCCN(C1)CC
InChI:   InChI=1/C13H26N2/c1-3-11-7-8-14-13(11)12-6-5-9-15(4-2)10-12/h11-14H,3-10H2,1-2H3/t11-,12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.365 g/mol  logS: -1.48066  SlogP: 2.1064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240735  Sterimol/B1: 2.34642  Sterimol/B2: 2.35547  Sterimol/B3: 5.62965
  Sterimol/B4: 6.41232  Sterimol/L: 11.6374 
 
 Surface and Volume Properties
  Accessible surface: 450.953  Positive charged surface: 373.687  Negative charged surface: 77.2656  Volume: 240
  Hydrophobic surface: 392.045  Hydrophilic surface: 58.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03576852
PUBCHEM-ZINC06168346