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IBS-ZINC06658471

 MMsINC code: MMs01959294
Type: Neutral
Formula: C20H20N2O3
SMILES:   O=C/1N(c2cc(ccc2C)C)C(=O)c2c(cccc2)\C\1=C/NCCO
InChI:   InChI=1/C20H20N2O3/c1-13-7-8-14(2)18(11-13)22-19(24)16-6-4-3-5-15(16)17(20(22)25)12-21-9-10-23/h3-8,11-12,21,23H,9-10H2,1-2H3/b17-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -4.23954  SlogP: 2.41324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177664  Sterimol/B1: 2.29542  Sterimol/B2: 5.83165  Sterimol/B3: 7.0231
  Sterimol/B4: 8.09345  Sterimol/L: 13.0379 
 
 Surface and Volume Properties
  Accessible surface: 599.52  Positive charged surface: 374.305  Negative charged surface: 225.215  Volume: 328.375
  Hydrophobic surface: 501.422  Hydrophilic surface: 98.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01959295
IBS-ZINC06658471