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NCID-ZINC01670264

 MMsINC code: MMs02306317
Type: Neutral
Formula: C11H18N2O
SMILES:   O(CCN(C)C)c1ccc(cc1)CN
InChI:   InChI=1/C11H18N2O/c1-13(2)7-8-14-11-5-3-10(9-12)4-6-11/h3-6H,7-9,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.278 g/mol  logS: -0.99807  SlogP: 1.3521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622547  Sterimol/B1: 2.35366  Sterimol/B2: 2.85839  Sterimol/B3: 4.58797
  Sterimol/B4: 4.66298  Sterimol/L: 14.819 
 
 Surface and Volume Properties
  Accessible surface: 447.881  Positive charged surface: 366.832  Negative charged surface: 81.0482  Volume: 214.625
  Hydrophobic surface: 369.293  Hydrophilic surface: 78.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02306318
NCID-ZINC01670264