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AURORAFEINCHEMIE-ZINC03999959

 MMsINC code: MMs00460334
Type: Neutral
Formula: C22H22N4O3
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CN(Cc2cccnc2)C1=O)C
InChI:   InChI=1/C22H22N4O3/c1-22-20-16(17-10-15(29-2)5-6-18(17)24-20)7-9-26(22)19(27)13-25(21(22)28)12-14-4-3-8-23-11-14/h3-6,8,10-11,24H,7,9,12-13H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -3.15448  SlogP: 2.79167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730686  Sterimol/B1: 2.08826  Sterimol/B2: 5.01297  Sterimol/B3: 5.12296
  Sterimol/B4: 6.24405  Sterimol/L: 19.1392 
 
 Surface and Volume Properties
  Accessible surface: 621.442  Positive charged surface: 444.375  Negative charged surface: 172.195  Volume: 364
  Hydrophobic surface: 504.728  Hydrophilic surface: 116.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.