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PUBCHEM-ZINC02490466

 MMsINC code: MMs02889355
Type: Neutral
Formula: C9H22N2O
SMILES:   OC(CNC(C)(C)C)CNCC
InChI:   InChI=1/C9H22N2O/c1-5-10-6-8(12)7-11-9(2,3)4/h8,10-12H,5-7H2,1-4H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.288 g/mol  logS: -0.23072  SlogP: 0.3449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843699  Sterimol/B1: 3.14362  Sterimol/B2: 3.50362  Sterimol/B3: 3.53173
  Sterimol/B4: 3.71962  Sterimol/L: 14.5306 
 
 Surface and Volume Properties
  Accessible surface: 433.227  Positive charged surface: 334.941  Negative charged surface: 98.286  Volume: 201.5
  Hydrophobic surface: 286.427  Hydrophilic surface: 146.8
 
 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


MMs02889356
PUBCHEM-ZINC02490466