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CHEMDIV-ZINC00187950

 MMsINC code: MMs00836956
Type: Neutral
Formula: C13H20N2O2
SMILES:   O(C(=O)N(C)C)c1cc(ccc1CN(C)C)C
InChI:   InChI=1/C13H20N2O2/c1-10-6-7-11(9-14(2)3)12(8-10)17-13(16)15(4)5/h6-8H,9H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.315 g/mol  logS: -1.81164  SlogP: 2.38342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168249  Sterimol/B1: 3.21232  Sterimol/B2: 3.58018  Sterimol/B3: 4.17548
  Sterimol/B4: 7.20191  Sterimol/L: 12.3413 
 
 Surface and Volume Properties
  Accessible surface: 472.134  Positive charged surface: 380.234  Negative charged surface: 91.8999  Volume: 246.375
  Hydrophobic surface: 440.073  Hydrophilic surface: 32.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00836957
CHEMDIV-ZINC00187950