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PUBCHEM-ZINC01854088

 MMsINC code: MMs02827367
Type: Neutral
Formula: C7H16N2O
SMILES:   O=C(N)CNCCCCC
InChI:   InChI=1/C7H16N2O/c1-2-3-4-5-9-6-7(8)10/h9H,2-6H2,1H3,(H2,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.218 g/mol  logS: -1.19546  SlogP: 0.2515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337465  Sterimol/B1: 1.50502  Sterimol/B2: 1.65766  Sterimol/B3: 3.27232
  Sterimol/B4: 4.50243  Sterimol/L: 14.3276 
 
 Surface and Volume Properties
  Accessible surface: 385.061  Positive charged surface: 303.534  Negative charged surface: 81.5276  Volume: 159.125
  Hydrophobic surface: 232.358  Hydrophilic surface: 152.703
 
 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


MMs02827368
PUBCHEM-ZINC01854088