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AURORAFEINCHEMIE-ZINC02093511

 MMsINC code: MMs00449548
Type: Neutral
Formula: C23H22N4O2
SMILES:   O=C1N(\N=C\c2ccccc2)CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2(C)C
InChI:   InChI=1/C23H22N4O2/c1-23(2)21-17(16-10-6-7-11-18(16)25-21)12-19-22(29)26(14-20(28)27(19)23)24-13-15-8-4-3-5-9-15/h3-11,13,19,25H,12,14H2,1-2H3/b24-13+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.455 g/mol  logS: -4.92869  SlogP: 3.34407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433121  Sterimol/B1: 2.23674  Sterimol/B2: 2.84892  Sterimol/B3: 4.90114
  Sterimol/B4: 7.98947  Sterimol/L: 19.6576 
 
 Surface and Volume Properties
  Accessible surface: 639.769  Positive charged surface: 378.043  Negative charged surface: 256.062  Volume: 366.875
  Hydrophobic surface: 515.387  Hydrophilic surface: 124.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.