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CHEMBLOCK-ZINC04707958

 MMsINC code: MMs00571240
Type: Neutral
Formula: C19H27N3O4
SMILES:   Oc1ccc2n(CCNC(=O)C)c(C)c(c2c1CN(C)C)C(OCC)=O
InChI:   InChI=1/C19H27N3O4/c1-6-26-19(25)17-12(2)22(10-9-20-13(3)23)15-7-8-16(24)14(18(15)17)11-21(4)5/h7-8,24H,6,9-11H2,1-5H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.442 g/mol  logS: -2.28055  SlogP: 2.56252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789315  Sterimol/B1: 2.17771  Sterimol/B2: 2.34683  Sterimol/B3: 5.21457
  Sterimol/B4: 10.0317  Sterimol/L: 16.6469 
 
 Surface and Volume Properties
  Accessible surface: 633.89  Positive charged surface: 444.262  Negative charged surface: 185.504  Volume: 359.25
  Hydrophobic surface: 488.646  Hydrophilic surface: 145.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00571241
CHEMBLOCK-ZINC04707958