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AURORAFEINCHEMIE-ZINC03333921

 MMsINC code: MMs00455993
Type: Neutral
Formula: C24H28N4O3
SMILES:   O(C)c1ccc(N2CCN(CC2)C(=O)C(NC(=O)C)Cc2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C24H28N4O3/c1-17(29)26-23(15-18-16-25-22-6-4-3-5-21(18)22)24(30)28-13-11-27(12-14-28)19-7-9-20(31-2)10-8-19/h3-10,16,23,25H,11-15H2,1-2H3,(H,26,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -3.87729  SlogP: 2.57247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661352  Sterimol/B1: 2.23919  Sterimol/B2: 3.66621  Sterimol/B3: 4.82147
  Sterimol/B4: 8.22621  Sterimol/L: 20.1887 
 
 Surface and Volume Properties
  Accessible surface: 679.588  Positive charged surface: 463.225  Negative charged surface: 213.445  Volume: 408.5
  Hydrophobic surface: 555.408  Hydrophilic surface: 124.18
 
 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.