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PUBCHEM-ZINC02490461

 MMsINC code: MMs02889353
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8292 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: 0.0736138  Sterimol/B1: 3.10652  Sterimol/B2: 3.50629  Sterimol/B3: 3.57403
  Sterimol/B4: 3.72109  Sterimol/L: 14.5307 
 
 Surface and Volume Properties
  Accessible surface: 433.781  Positive charged surface: 334.811  Negative charged surface: 98.9694  Volume: 203
  Hydrophobic surface: 293.009  Hydrophilic surface: 140.772
 
 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


MMs02889354
PUBCHEM-ZINC02490461