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ASINEX-ZINC00783046

 MMsINC code: MMs00161967
Type: Neutral
Formula: C21H32N2O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)N1CCN(CC1)C1CC(CCC1)C
InChI:   InChI=1/C21H32N2O4/c1-15-6-5-7-17(12-15)22-8-10-23(11-9-22)21(24)16-13-18(25-2)20(27-4)19(14-16)26-3/h13-15,17H,5-12H2,1-4H3/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.497 g/mol  logS: -3.60925  SlogP: 3.0489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879675  Sterimol/B1: 2.50747  Sterimol/B2: 3.4039  Sterimol/B3: 5.99445
  Sterimol/B4: 6.92827  Sterimol/L: 17.8968 
 
 Surface and Volume Properties
  Accessible surface: 670.421  Positive charged surface: 566.144  Negative charged surface: 104.277  Volume: 379.5
  Hydrophobic surface: 594.254  Hydrophilic surface: 76.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00161968
ASINEX-ZINC00783046