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AURORAFEINCHEMIE-ZINC05461712

 MMsINC code: MMs00475602
Type: Neutral
Formula: C21H19N3O2
SMILES:   O=C1Nc2c(C=C1\C=N\NC(=O)C1CC1c1ccccc1)cc(cc2)C
InChI:   InChI=1/C21H19N3O2/c1-13-7-8-19-15(9-13)10-16(20(25)23-19)12-22-24-21(26)18-11-17(18)14-5-3-2-4-6-14/h2-10,12,17-18H,11H2,1H3,(H,23,25)(H,24,26)/b22-12+/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.402 g/mol  logS: -4.92153  SlogP: 3.23622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024106  Sterimol/B1: 2.35249  Sterimol/B2: 3.17893  Sterimol/B3: 4.7425
  Sterimol/B4: 5.56203  Sterimol/L: 21.6169 
 
 Surface and Volume Properties
  Accessible surface: 639.965  Positive charged surface: 376.852  Negative charged surface: 263.113  Volume: 338.875
  Hydrophobic surface: 482.767  Hydrophilic surface: 157.198
 
 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.