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PUBCHEM-ZINC01851566

 MMsINC code: MMs02825874
Type: Neutral
Formula: C10H22N2O
SMILES:   O=C(NC(C)(C)C)CN(CC)CC
InChI:   InChI=1/C10H22N2O/c1-6-12(7-2)8-9(13)11-10(3,4)5/h6-8H2,1-5H3,(H,11,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.299 g/mol  logS: -1.29705  SlogP: 1.2429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113663  Sterimol/B1: 2.11224  Sterimol/B2: 2.99743  Sterimol/B3: 3.78954
  Sterimol/B4: 6.68325  Sterimol/L: 12.1457 
 
 Surface and Volume Properties
  Accessible surface: 439.754  Positive charged surface: 332.237  Negative charged surface: 107.517  Volume: 213.5
  Hydrophobic surface: 314.706  Hydrophilic surface: 125.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02825875
PUBCHEM-ZINC01851566