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SPECS-ZINC04567932

 MMsINC code: MMs03939221
Type: Neutral
Formula: C24H23N3O4
SMILES:   O(C)c1cc(ccc1OC)C(=O)Nc1ccc(cc1)/C(=N\NC(=O)c1ccccc1)/C
InChI:   InChI=1/C24H23N3O4/c1-16(26-27-24(29)18-7-5-4-6-8-18)17-9-12-20(13-10-17)25-23(28)19-11-14-21(30-2)22(15-19)31-3/h4-15H,1-3H3,(H,25,28)(H,27,29)/b26-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -5.91506  SlogP: 4.1101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112584  Sterimol/B1: 2.25764  Sterimol/B2: 2.7008  Sterimol/B3: 3.99624
  Sterimol/B4: 8.27856  Sterimol/L: 24.6486 
 
 Surface and Volume Properties
  Accessible surface: 729.644  Positive charged surface: 458.653  Negative charged surface: 270.991  Volume: 400.25
  Hydrophobic surface: 617.711  Hydrophilic surface: 111.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.