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NCID-ZINC04773302

 MMsINC code: MMs02403288
Type: Neutral
Formula: C19H20N2O3
SMILES:   Oc1c2c(C(=O)c3c(cccc3)C2=O)c(NCCCN(C)C)cc1
InChI:   InChI=1/C19H20N2O3/c1-21(2)11-5-10-20-14-8-9-15(22)17-16(14)18(23)12-6-3-4-7-13(12)19(17)24/h3-4,6-9,20,22H,5,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -3.41917  SlogP: 2.5312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205756  Sterimol/B1: 2.33825  Sterimol/B2: 3.92501  Sterimol/B3: 4.06898
  Sterimol/B4: 7.59838  Sterimol/L: 17.3409 
 
 Surface and Volume Properties
  Accessible surface: 580.925  Positive charged surface: 419.069  Negative charged surface: 161.856  Volume: 314.875
  Hydrophobic surface: 467.477  Hydrophilic surface: 113.448
 
 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


MMs02403289
NCID-ZINC04773302