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CHEMBRIDGE-ZINC04700054

 MMsINC code: MMs00777758
Type: Neutral
Formula: C12H18N2O
SMILES:   O=C(NCCN(C)C)c1cc(ccc1)C
InChI:   InChI=1/C12H18N2O/c1-10-5-4-6-11(9-10)12(15)13-7-8-14(2)3/h4-6,9H,7-8H2,1-3H3,(H,13,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.289 g/mol  logS: -1.90282  SlogP: 1.28642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259629  Sterimol/B1: 2.63472  Sterimol/B2: 2.74651  Sterimol/B3: 3.26382
  Sterimol/B4: 5.48394  Sterimol/L: 15.6343 
 
 Surface and Volume Properties
  Accessible surface: 467.209  Positive charged surface: 343.058  Negative charged surface: 124.152  Volume: 223
  Hydrophobic surface: 420.814  Hydrophilic surface: 46.395
 
 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


MMs00777759
CHEMBRIDGE-ZINC04700054