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CHEMBRIDGE-ZINC02485429

 MMsINC code: MMs00710447
Type: Neutral
Formula: C8H20N2O
SMILES:   OC(CNC(C)(C)C)CNC
InChI:   InChI=1/C8H20N2O/c1-8(2,3)10-6-7(11)5-9-4/h7,9-11H,5-6H2,1-4H3/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.261 g/mol  logS: 0.09649  SlogP: -0.0452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963283  Sterimol/B1: 1.97602  Sterimol/B2: 2.98114  Sterimol/B3: 3.73436
  Sterimol/B4: 5.16371  Sterimol/L: 13.3136 
 
 Surface and Volume Properties
  Accessible surface: 400.91  Positive charged surface: 321.041  Negative charged surface: 79.8685  Volume: 186.125
  Hydrophobic surface: 274.465  Hydrophilic surface: 126.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00710448
CHEMBRIDGE-ZINC02485429