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NCID-ZINC01671171

 MMsINC code: MMs02307144
Type: Neutral
Formula: C9H20N2O
SMILES:   O=C(CCN(C)C)CCN(C)C
InChI:   InChI=1/C9H20N2O/c1-10(2)7-5-9(12)6-8-11(3)4/h5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.272 g/mol  logS: 0.51849  SlogP: 0.4589  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.038519  Sterimol/B1: 2.45619  Sterimol/B2: 2.77134  Sterimol/B3: 3.08484
  Sterimol/B4: 4.34233  Sterimol/L: 14.571 
 
 Surface and Volume Properties
  Accessible surface: 425.353  Positive charged surface: 393.11  Negative charged surface: 32.2429  Volume: 199.25
  Hydrophobic surface: 390.92  Hydrophilic surface: 34.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02307145
NCID-ZINC01671171