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AURORAFEINCHEMIE-ZINC06779663

 MMsINC code: MMs00481355
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C1Nc2n(nc(c2C(C1NC(=O)c1cc(ccc1)C)c1ccc(cc1)C)C)C
InChI:   InChI=1/C23H24N4O2/c1-13-8-10-16(11-9-13)19-18-15(3)26-27(4)21(18)25-23(29)20(19)24-22(28)17-7-5-6-14(2)12-17/h5-12,19-20H,1-4H3,(H,24,28)(H,25,29)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -5.25631  SlogP: 3.58716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14282  Sterimol/B1: 2.3967  Sterimol/B2: 4.31241  Sterimol/B3: 5.0793
  Sterimol/B4: 9.34761  Sterimol/L: 18.0787 
 
 Surface and Volume Properties
  Accessible surface: 680.101  Positive charged surface: 414.269  Negative charged surface: 265.833  Volume: 379.75
  Hydrophobic surface: 581.921  Hydrophilic surface: 98.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.