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ASINEX-ZINC00258097

 MMsINC code: MMs00101139
Type: Neutral
Formula: C18H28N2O3
SMILES:   O(C)c1ccc(OC)cc1CN1CCN(CC1)C(=O)CC(C)C
InChI:   InChI=1/C18H28N2O3/c1-14(2)11-18(21)20-9-7-19(8-10-20)13-15-12-16(22-3)5-6-17(15)23-4/h5-6,12,14H,7-11,13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.433 g/mol  logS: -2.81208  SlogP: 2.6605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799193  Sterimol/B1: 3.03976  Sterimol/B2: 4.54986  Sterimol/B3: 4.76478
  Sterimol/B4: 4.92934  Sterimol/L: 17.7863 
 
 Surface and Volume Properties
  Accessible surface: 604.316  Positive charged surface: 491.853  Negative charged surface: 112.463  Volume: 329.875
  Hydrophobic surface: 522.551  Hydrophilic surface: 81.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00101140
ASINEX-ZINC00258097