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ASINEX-ZINC02333017

 MMsINC code: MMs00269283
Type: Neutral
Formula: C21H30N2O4
SMILES:   O1CCN(CC1)Cc1c2c(n(CCCC)c(C)c2C(OCC)=O)ccc1O
InChI:   InChI=1/C21H30N2O4/c1-4-6-9-23-15(3)19(21(25)27-5-2)20-16(18(24)8-7-17(20)23)14-22-10-12-26-13-11-22/h7-8,24H,4-6,9-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.481 g/mol  logS: -3.4363  SlogP: 3.99712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116241  Sterimol/B1: 3.48378  Sterimol/B2: 4.94875  Sterimol/B3: 5.55628
  Sterimol/B4: 7.01917  Sterimol/L: 17.0083 
 
 Surface and Volume Properties
  Accessible surface: 651.223  Positive charged surface: 485.738  Negative charged surface: 161.397  Volume: 376.875
  Hydrophobic surface: 523.787  Hydrophilic surface: 127.436
 
 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


MMs00269284
ASINEX-ZINC02333017