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PUBCHEM-ZINC05140414

 MMsINC code: MMs03212151
Type: Neutral
Formula: C11H16N2O
SMILES:   O=C(CCN(C)C)c1ccccc1N
InChI:   InChI=1/C11H16N2O/c1-13(2)8-7-11(14)9-5-3-4-6-10(9)12/h3-6H,7-8,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.262 g/mol  logS: -1.19048  SlogP: 1.4032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424563  Sterimol/B1: 2.41571  Sterimol/B2: 3.698  Sterimol/B3: 3.78843
  Sterimol/B4: 4.88339  Sterimol/L: 13.5865 
 
 Surface and Volume Properties
  Accessible surface: 417.474  Positive charged surface: 321.636  Negative charged surface: 95.8375  Volume: 204.125
  Hydrophobic surface: 342.13  Hydrophilic surface: 75.344
 
 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


MMs03212152
PUBCHEM-ZINC05140414