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CHEMBRIDGE-ZINC03632824

 MMsINC code: MMs00753990
Type: Neutral
Formula: C18H26N2O3
SMILES:   Oc1ccc2n(C)c(C)c(c2c1CN(CC)CC)C(OCC)=O
InChI:   InChI=1/C18H26N2O3/c1-6-20(7-2)11-13-15(21)10-9-14-17(13)16(12(4)19(14)5)18(22)23-8-3/h9-10,21H,6-8,11H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.417 g/mol  logS: -2.75504  SlogP: 3.83642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221514  Sterimol/B1: 3.64098  Sterimol/B2: 4.68994  Sterimol/B3: 5.73343
  Sterimol/B4: 6.5962  Sterimol/L: 12.424 
 
 Surface and Volume Properties
  Accessible surface: 559.645  Positive charged surface: 402.962  Negative charged surface: 153.402  Volume: 325.375
  Hydrophobic surface: 437.323  Hydrophilic surface: 122.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00753991
CHEMBRIDGE-ZINC03632824