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NANOSIN-ZINC01497660

 MMsINC code: MMs02193993
Type: Neutral
Formula: C20H23N3O3
SMILES:   O(CC)c1ccc(NCC(=O)N\N=C\c2cccc(CC=C)c2O)cc1
InChI:   InChI=1/C20H23N3O3/c1-3-6-15-7-5-8-16(20(15)25)13-22-23-19(24)14-21-17-9-11-18(12-10-17)26-4-2/h3,5,7-13,21,25H,1,4,6,14H2,2H3,(H,23,24)/b22-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.422 g/mol  logS: -4.53485  SlogP: 3.08157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00967936  Sterimol/B1: 3.07276  Sterimol/B2: 3.13706  Sterimol/B3: 4.89645
  Sterimol/B4: 4.97874  Sterimol/L: 22.3321 
 
 Surface and Volume Properties
  Accessible surface: 684.03  Positive charged surface: 451.436  Negative charged surface: 232.594  Volume: 356.125
  Hydrophobic surface: 487.145  Hydrophilic surface: 196.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.