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AURORAFEINCHEMIE-ZINC04073577

 MMsINC code: MMs00466455
Type: Neutral
Formula: C25H21N3O3
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)N(C1=O)c1c2c(ccc1)cccc2
)C
InChI:   InChI=1/C25H21N3O3/c1-25-22-18(19-14-16(31-2)10-11-20(19)26-22)12-13-27(25)24(30)28(23(25)29)21-9-5-7-15-6-3-4-8-17(15)21/h3-11,14,26H,12-13H2,1-2H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.461 g/mol  logS: -6.40242  SlogP: 4.88127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113705  Sterimol/B1: 2.09378  Sterimol/B2: 3.32518  Sterimol/B3: 5.58602
  Sterimol/B4: 9.53627  Sterimol/L: 17.9852 
 
 Surface and Volume Properties
  Accessible surface: 652.185  Positive charged surface: 392.431  Negative charged surface: 245.214  Volume: 385
  Hydrophobic surface: 556.405  Hydrophilic surface: 95.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.