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ASINEX-ZINC04838799

 MMsINC code: MMs00376835
Type: Neutral
Formula: C13H20N2O2
SMILES:   O(C)c1cc(ccc1)C(=O)NCCCN(C)C
InChI:   InChI=1/C13H20N2O2/c1-15(2)9-5-8-14-13(16)11-6-4-7-12(10-11)17-3/h4,6-7,10H,5,8-9H2,1-3H3,(H,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.315 g/mol  logS: -1.68105  SlogP: 1.3767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194243  Sterimol/B1: 2.4225  Sterimol/B2: 2.93221  Sterimol/B3: 3.57558
  Sterimol/B4: 5.23644  Sterimol/L: 17.9608 
 
 Surface and Volume Properties
  Accessible surface: 505.058  Positive charged surface: 401.73  Negative charged surface: 103.328  Volume: 247.375
  Hydrophobic surface: 447.675  Hydrophilic surface: 57.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00376836
ASINEX-ZINC04838799