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PUBCHEM-ZINC03733521

 MMsINC code: MMs03062317
Type: Neutral
Formula: C13H26N2
SMILES:   N1CCC(CC)C1C1CCN(CC1)CC
InChI:   InChI=1/C13H26N2/c1-3-11-5-8-14-13(11)12-6-9-15(4-2)10-7-12/h11-14H,3-10H2,1-2H3/t11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4851 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: 0.174702  Sterimol/B1: 2.4962  Sterimol/B2: 3.65625  Sterimol/B3: 3.94704
  Sterimol/B4: 6.56942  Sterimol/L: 12.9493 
 
 Surface and Volume Properties
  Accessible surface: 452.359  Positive charged surface: 388.575  Negative charged surface: 63.7837  Volume: 241.625
  Hydrophobic surface: 389.015  Hydrophilic surface: 63.344
 
 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


MMs03062318
PUBCHEM-ZINC03733521