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IFLAB-ZINC04497063

 MMsINC code: MMs02054924
Type: Neutral
Formula: C22H21N3O3
SMILES:   O=C1N(CC(NC(=O)C(=O)c2c3c([nH]c2)cccc3)C1)c1cc(C)c(cc1)C
InChI:   InChI=1/C22H21N3O3/c1-13-7-8-16(9-14(13)2)25-12-15(10-20(25)26)24-22(28)21(27)18-11-23-19-6-4-3-5-17(18)19/h3-9,11,15,23H,10,12H2,1-2H3,(H,24,28)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -5.0213  SlogP: 2.88914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511752  Sterimol/B1: 3.37481  Sterimol/B2: 3.61584  Sterimol/B3: 4.97883
  Sterimol/B4: 6.82109  Sterimol/L: 19.6418 
 
 Surface and Volume Properties
  Accessible surface: 648.339  Positive charged surface: 373.498  Negative charged surface: 269.52  Volume: 359.375
  Hydrophobic surface: 498.639  Hydrophilic surface: 149.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.