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ASINEX-ZINC04700813

 MMsINC code: MMs00361798
Type: Neutral
Formula: C21H32N2O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)N1CCN(CC1)C1CCC(CC1)C
InChI:   InChI=1/C21H32N2O4/c1-15-5-7-17(8-6-15)22-9-11-23(12-10-22)21(24)16-13-18(25-2)20(27-4)19(14-16)26-3/h13-15,17H,5-12H2,1-4H3/t15-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.538 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: 0.0753195  Sterimol/B1: 4.25889  Sterimol/B2: 4.27215  Sterimol/B3: 4.34725
  Sterimol/B4: 7.40729  Sterimol/L: 18.0155 
 
 Surface and Volume Properties
  Accessible surface: 657.938  Positive charged surface: 551.573  Negative charged surface: 106.365  Volume: 377.625
  Hydrophobic surface: 584.116  Hydrophilic surface: 73.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00361799
ASINEX-ZINC04700813