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PUBCHEM-ZINC01998791

 MMsINC code: MMs02841272
Type: Neutral
Formula: C13H20N2O2
SMILES:   O(C(=O)NC)c1cc(ccc1)C(N(C)C)CC
InChI:   InChI=1/C13H20N2O2/c1-5-12(15(3)4)10-7-6-8-11(9-10)17-13(16)14-2/h6-9,12H,5H2,1-4H3,(H,14,16)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.315 g/mol  logS: -1.97269  SlogP: 2.513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980609  Sterimol/B1: 2.28659  Sterimol/B2: 3.26994  Sterimol/B3: 4.14743
  Sterimol/B4: 6.78159  Sterimol/L: 15.1073 
 
 Surface and Volume Properties
  Accessible surface: 485.143  Positive charged surface: 390.601  Negative charged surface: 94.5423  Volume: 248
  Hydrophobic surface: 400.495  Hydrophilic surface: 84.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02841273
PUBCHEM-ZINC01998791