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PUBCHEM-ZINC01998789

 MMsINC code: MMs02841268
Type: Neutral
Formula: C13H20N2O2
SMILES:   O(C(=O)NC)c1ccc(cc1)CCCN(C)C
InChI:   InChI=1/C13H20N2O2/c1-14-13(16)17-12-8-6-11(7-9-12)5-4-10-15(2)3/h6-9H,4-5,10H2,1-3H3,(H,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.315 g/mol  logS: -1.70695  SlogP: 1.89897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376746  Sterimol/B1: 3.04426  Sterimol/B2: 3.26066  Sterimol/B3: 3.28716
  Sterimol/B4: 3.96173  Sterimol/L: 18.0025 
 
 Surface and Volume Properties
  Accessible surface: 516.923  Positive charged surface: 411.749  Negative charged surface: 105.174  Volume: 249.625
  Hydrophobic surface: 446.82  Hydrophilic surface: 70.103
 
 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


MMs02841269
PUBCHEM-ZINC01998789