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AURORAFEINCHEMIE-ZINC02726550

 MMsINC code: MMs00455466
Type: Neutral
Formula: C20H22N4O2
SMILES:   O=C(NC(C(C)C)C(=O)Nc1[nH]c2c(n1)cccc2)c1cc(ccc1)C
InChI:   InChI=1/C20H22N4O2/c1-12(2)17(23-18(25)14-8-6-7-13(3)11-14)19(26)24-20-21-15-9-4-5-10-16(15)22-20/h4-12,17H,1-3H3,(H,23,25)(H2,21,22,24,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -5.75355  SlogP: 3.26442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533826  Sterimol/B1: 2.436  Sterimol/B2: 3.91327  Sterimol/B3: 5.29135
  Sterimol/B4: 6.44823  Sterimol/L: 19.6503 
 
 Surface and Volume Properties
  Accessible surface: 634.157  Positive charged surface: 376.828  Negative charged surface: 257.33  Volume: 341.75
  Hydrophobic surface: 487.77  Hydrophilic surface: 146.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.