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IBS-ZINC02277728

 MMsINC code: MMs01822202
Type: Neutral
Formula: C25H21N5O4
SMILES:   O(C)c1ccc(cc1COc1ncccc1)\C=N/N1C=Nc2c([nH]c3c2cc(OC)cc3)C1=O
InChI:   InChI=1/C25H21N5O4/c1-32-18-7-8-20-19(12-18)23-24(29-20)25(31)30(15-27-23)28-13-16-6-9-21(33-2)17(11-16)14-34-22-5-3-4-10-26-22/h3-13,15,29H,14H2,1-2H3/b28-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.474 g/mol  logS: -5.40386  SlogP: 4.5752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398167  Sterimol/B1: 2.51025  Sterimol/B2: 3.05888  Sterimol/B3: 4.91106
  Sterimol/B4: 8.06808  Sterimol/L: 21.8046 
 
 Surface and Volume Properties
  Accessible surface: 742.352  Positive charged surface: 516.624  Negative charged surface: 222.058  Volume: 418.75
  Hydrophobic surface: 578.916  Hydrophilic surface: 163.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.