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NCID-ZINC05543804

 MMsINC code: MMs02473121
Type: Tautomer
Formula: C20H21N3O4
SMILES:   O=C1N(CCC1c1cc([nH]c1C(=O)\C=C(/N)\C)C(O)=O)Cc1ccccc1
InChI:   InChI=1/C20H21N3O4/c1-12(21)9-17(24)18-15(10-16(22-18)20(26)27)14-7-8-23(19(14)25)11-13-5-3-2-4-6-13/h2-6,9-10,14,22H,7-8,11,21H2,1H3,(H,26,27)/b12-9+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -2.77302  SlogP: 2.5406  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0738345  Sterimol/B1: 2.57442  Sterimol/B2: 3.51453  Sterimol/B3: 4.31658
  Sterimol/B4: 9.3035  Sterimol/L: 16.9755 
 
 Surface and Volume Properties
  Accessible surface: 621.883  Positive charged surface: 385.402  Negative charged surface: 236.48  Volume: 347.75
  Hydrophobic surface: 384.303  Hydrophilic surface: 237.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02473120
NCID-ZINC05543804