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IBS-ZINC05049231

 MMsINC code: MMs01918007
Type: Tautomer
Formula: C22H25N3O4
SMILES:   O(C)c1cc(ccc1)/C(/O)=C/1\C(N(CCCN(C)C)C(=O)C\1=O)c1ncccc1
InChI:   InChI=1/C22H25N3O4/c1-24(2)12-7-13-25-19(17-10-4-5-11-23-17)18(21(27)22(25)28)20(26)15-8-6-9-16(14-15)29-3/h4-6,8-11,14,19,26H,7,12-13H2,1-3H3/b20-18+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -2.90742  SlogP: 2.5591  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0753434  Sterimol/B1: 2.09741  Sterimol/B2: 4.21928  Sterimol/B3: 6.1126
  Sterimol/B4: 9.12189  Sterimol/L: 17.4692 
 
 Surface and Volume Properties
  Accessible surface: 680.633  Positive charged surface: 511.593  Negative charged surface: 169.04  Volume: 383
  Hydrophobic surface: 574.15  Hydrophilic surface: 106.483
 
 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:


MMs01918004
IBS-ZINC05049231