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NCID-ZINC01649043

 MMsINC code: MMs02289070
Type: Neutral
Formula: C8H14N2
SMILES:   n1(cccc1)CCNCC
InChI:   InChI=1/C8H14N2/c1-2-9-5-8-10-6-3-4-7-10/h3-4,6-7,9H,2,5,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.68259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.214 g/mol  logS: 0.18374  SlogP: 1.364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709701  Sterimol/B1: 2.8139  Sterimol/B2: 3.17098  Sterimol/B3: 3.52965
  Sterimol/B4: 3.68383  Sterimol/L: 12.6001 
 
 Surface and Volume Properties
  Accessible surface: 370.186  Positive charged surface: 263.694  Negative charged surface: 106.493  Volume: 159.875
  Hydrophobic surface: 294.985  Hydrophilic surface: 75.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02289071
NCID-ZINC01649043