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BACHEM-ZINC02579066

 MMsINC code: MMs00484546
Type: Neutral
Formula: C8H18N2O2
SMILES:   OC(=O)C(N)CCCCN(C)C
InChI:   InChI=1/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.244 g/mol  logS: 0.21906  SlogP: 0.1302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503808  Sterimol/B1: 2.06158  Sterimol/B2: 2.8937  Sterimol/B3: 2.97939
  Sterimol/B4: 5.11876  Sterimol/L: 13.3987 
 
 Surface and Volume Properties
  Accessible surface: 412.731  Positive charged surface: 344.403  Negative charged surface: 68.3275  Volume: 186.25
  Hydrophobic surface: 263.866  Hydrophilic surface: 148.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00484547
BACHEM-ZINC02579066