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ASINEX-ZINC00299614

 MMsINC code: MMs00113220
Type: Neutral
Formula: C20H32N2O3
SMILES:   O(C)c1cc(ccc1OC)CN1CCC(CC1)C(=O)NCCC(C)C
InChI:   InChI=1/C20H32N2O3/c1-15(2)7-10-21-20(23)17-8-11-22(12-9-17)14-16-5-6-18(24-3)19(13-16)25-4/h5-6,13,15,17H,7-12,14H2,1-4H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.487 g/mol  logS: -3.39794  SlogP: 3.3445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860876  Sterimol/B1: 3.54394  Sterimol/B2: 4.27483  Sterimol/B3: 5.64582
  Sterimol/B4: 7.17207  Sterimol/L: 18.1607 
 
 Surface and Volume Properties
  Accessible surface: 675.756  Positive charged surface: 550.847  Negative charged surface: 124.909  Volume: 366.875
  Hydrophobic surface: 573.339  Hydrophilic surface: 102.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00113221
ASINEX-ZINC00299614