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PUBCHEM-ZINC02522339

 MMsINC code: MMs02893313
Type: Neutral
Formula: C8H18N2O
SMILES:   O1C(CNCC1C)CNCC
InChI:   InChI=1/C8H18N2O/c1-3-9-5-8-6-10-4-7(2)11-8/h7-10H,3-6H2,1-2H3/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.245 g/mol  logS: -0.07032  SlogP: -0.0272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963569  Sterimol/B1: 2.95909  Sterimol/B2: 3.16769  Sterimol/B3: 3.18049
  Sterimol/B4: 4.67012  Sterimol/L: 12.3556 
 
 Surface and Volume Properties
  Accessible surface: 384.279  Positive charged surface: 324.469  Negative charged surface: 59.81  Volume: 173.875
  Hydrophobic surface: 295.015  Hydrophilic surface: 89.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02893314
PUBCHEM-ZINC02522339