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NCID-ZINC01723260

 MMsINC code: MMs02347561
Type: Neutral
Formula: C7H18N2
SMILES:   N(CCCNCC)CC
InChI:   InChI=1/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.235 g/mol  logS: 0.01939  SlogP: 0.5955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366605  Sterimol/B1: 2.26912  Sterimol/B2: 2.47738  Sterimol/B3: 2.6538
  Sterimol/B4: 3.20214  Sterimol/L: 14.5738 
 
 Surface and Volume Properties
  Accessible surface: 390.027  Positive charged surface: 329.356  Negative charged surface: 60.6711  Volume: 164.875
  Hydrophobic surface: 305.047  Hydrophilic surface: 84.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02347562
NCID-ZINC01723260