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AURORAFEINCHEMIE-ZINC04085061

 MMsINC code: MMs00467976
Type: Neutral
Formula: C24H24N4O2
SMILES:   O=C(NC(C(=O)NC(C)c1ccccc1)C)c1nc(c2[nH]c3c(c2c1)cccc3)C
InChI:   InChI=1/C24H24N4O2/c1-14(17-9-5-4-6-10-17)26-23(29)16(3)27-24(30)21-13-19-18-11-7-8-12-20(18)28-22(19)15(2)25-21/h4-14,16,28H,1-3H3,(H,26,29)(H,27,30)/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -5.47065  SlogP: 4.11572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295463  Sterimol/B1: 1.99551  Sterimol/B2: 3.21374  Sterimol/B3: 4.78842
  Sterimol/B4: 7.72573  Sterimol/L: 22.4734 
 
 Surface and Volume Properties
  Accessible surface: 719.131  Positive charged surface: 409.151  Negative charged surface: 298.011  Volume: 395.875
  Hydrophobic surface: 583.65  Hydrophilic surface: 135.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.