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CHEMBRIDGE-ZINC02247810

 MMsINC code: MMs00705322
Type: Neutral
Formula: C20H30N2O3
SMILES:   O(CCN(C)C)c1cc2c(n(CCCC)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C20H30N2O3/c1-6-8-11-22-15(3)19(20(23)24-7-2)17-14-16(9-10-18(17)22)25-13-12-21(4)5/h9-10,14H,6-8,11-13H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.471 g/mol  logS: -3.58359  SlogP: 4.13332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737985  Sterimol/B1: 2.22453  Sterimol/B2: 2.33186  Sterimol/B3: 5.44544
  Sterimol/B4: 11.9317  Sterimol/L: 16.9601 
 
 Surface and Volume Properties
  Accessible surface: 688.183  Positive charged surface: 513.974  Negative charged surface: 168.239  Volume: 367.5
  Hydrophobic surface: 598.383  Hydrophilic surface: 89.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00705323
CHEMBRIDGE-ZINC02247810