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IBS-ZINC04041733

 MMsINC code: MMs01877042
Type: Tautomer
Formula: C21H23N3O4
SMILES:   O(C)c1cc(ccc1)/C(/O)=C/1\C(N(CCN(C)C)C(=O)C\1=O)c1ncccc1
InChI:   InChI=1/C21H23N3O4/c1-23(2)11-12-24-18(16-9-4-5-10-22-16)17(20(26)21(24)27)19(25)14-7-6-8-15(13-14)28-3/h4-10,13,18,25H,11-12H2,1-3H3/b19-17+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -2.70565  SlogP: 2.169  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0621493  Sterimol/B1: 2.31245  Sterimol/B2: 2.97844  Sterimol/B3: 4.47616
  Sterimol/B4: 10.2122  Sterimol/L: 16.818 
 
 Surface and Volume Properties
  Accessible surface: 652.088  Positive charged surface: 484.324  Negative charged surface: 167.764  Volume: 366.75
  Hydrophobic surface: 547.067  Hydrophilic surface: 105.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs01877039
IBS-ZINC04041733