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PUBCHEM-ZINC00279745

 MMsINC code: MMs02649767
Type: Neutral
Formula: C13H27N3
SMILES:   N(CCN1CCCCC1)C1CCN(CC1)C
InChI:   InChI=1/C13H27N3/c1-15-10-5-13(6-11-15)14-7-12-16-8-3-2-4-9-16/h13-14H,2-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.2818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.38 g/mol  logS: -0.45979  SlogP: 1.1561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436093  Sterimol/B1: 3.00916  Sterimol/B2: 3.31585  Sterimol/B3: 3.33677
  Sterimol/B4: 4.71722  Sterimol/L: 16.0411 
 
 Surface and Volume Properties
  Accessible surface: 497.252  Positive charged surface: 453.009  Negative charged surface: 44.243  Volume: 255
  Hydrophobic surface: 479.057  Hydrophilic surface: 18.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02649768
PUBCHEM-ZINC00279745