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NCID-ZINC01640921

 MMsINC code: MMs02282965
Type: Neutral
Formula: C7H18N2
SMILES:   N(CCCCCNC)C
InChI:   InChI=1/C7H18N2/c1-8-6-4-3-5-7-9-2/h8-9H,3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.76022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.235 g/mol  logS: 0.27027  SlogP: 0.5955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373502  Sterimol/B1: 2.34583  Sterimol/B2: 2.51114  Sterimol/B3: 2.71342
  Sterimol/B4: 3.13961  Sterimol/L: 14.5548 
 
 Surface and Volume Properties
  Accessible surface: 386.563  Positive charged surface: 359.825  Negative charged surface: 26.7379  Volume: 161
  Hydrophobic surface: 333.403  Hydrophilic surface: 53.16
 
 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


MMs02282966
NCID-ZINC01640921