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IBS-ZINC02125941

 MMsINC code: MMs01791442
Type: Neutral
Formula: C26H21N3O2
SMILES:   OC(CNC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H21N3O2/c30-23(17-9-3-1-4-10-17)16-27-26(31)22-15-20-19-13-7-8-14-21(19)28-25(20)24(29-22)18-11-5-2-6-12-18/h1-15,23,28,30H,16H2,(H,27,31)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.473 g/mol  logS: -6.52291  SlogP: 4.942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326442  Sterimol/B1: 2.54722  Sterimol/B2: 3.44126  Sterimol/B3: 3.89701
  Sterimol/B4: 11.3464  Sterimol/L: 20.1525 
 
 Surface and Volume Properties
  Accessible surface: 699.604  Positive charged surface: 370.384  Negative charged surface: 313.106  Volume: 397.25
  Hydrophobic surface: 594.15  Hydrophilic surface: 105.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.