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AURORAFEINCHEMIE-ZINC04073503

 MMsINC code: MMs00466418
Type: Neutral
Formula: C24H22N4O3
SMILES:   O=C1N(c2ccccc2C(=O)NC2CC2)C(=O)N2CCc3c([nH]c4c3cccc4)C12C
InChI:   InChI=1/C24H22N4O3/c1-24-20-16(15-6-2-4-8-18(15)26-20)12-13-27(24)23(31)28(22(24)30)19-9-5-3-7-17(19)21(29)25-14-10-11-14/h2-9,14,26H,10-13H2,1H3,(H,25,29)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -5.17267  SlogP: 3.61167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186206  Sterimol/B1: 2.19204  Sterimol/B2: 4.22041  Sterimol/B3: 5.30081
  Sterimol/B4: 10.3997  Sterimol/L: 15.4261 
 
 Surface and Volume Properties
  Accessible surface: 661.247  Positive charged surface: 396.171  Negative charged surface: 261.41  Volume: 389.375
  Hydrophobic surface: 516.896  Hydrophilic surface: 144.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.