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AURORAFEINCHEMIE-ZINC06779642

 MMsINC code: MMs00481345
Type: Neutral
Formula: C22H22N4O2
SMILES:   O=C1Nc2n(nc(c2C(C1NC(=O)c1ccccc1)c1ccc(cc1)C)C)C
InChI:   InChI=1/C22H22N4O2/c1-13-9-11-15(12-10-13)18-17-14(2)25-26(3)20(17)24-22(28)19(18)23-21(27)16-7-5-4-6-8-16/h4-12,18-19H,1-3H3,(H,23,27)(H,24,28)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -4.78239  SlogP: 3.27874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175579  Sterimol/B1: 2.41967  Sterimol/B2: 4.39527  Sterimol/B3: 5.16642
  Sterimol/B4: 8.87274  Sterimol/L: 17.4025 
 
 Surface and Volume Properties
  Accessible surface: 650.679  Positive charged surface: 389.106  Negative charged surface: 261.573  Volume: 364.125
  Hydrophobic surface: 552.498  Hydrophilic surface: 98.181
 
 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.