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PUBCHEM-ZINC06412491

 MMsINC code: MMs03715659
Type: Neutral
Formula: C10H24N2O
SMILES:   OCC(NCCNC(C)(C)C)CC
InChI:   InChI=1/C10H24N2O/c1-5-9(8-13)11-6-7-12-10(2,3)4/h9,11-13H,5-8H2,1-4H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.315 g/mol  logS: -0.43249  SlogP: 0.735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838013  Sterimol/B1: 2.32171  Sterimol/B2: 3.10471  Sterimol/B3: 3.52646
  Sterimol/B4: 5.35162  Sterimol/L: 13.7695 
 
 Surface and Volume Properties
  Accessible surface: 457.18  Positive charged surface: 359.863  Negative charged surface: 97.3177  Volume: 220.125
  Hydrophobic surface: 309.722  Hydrophilic surface: 147.458
 
 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


MMs03715660
PUBCHEM-ZINC06412491