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IFLAB-ZINC04497064

 MMsINC code: MMs02054925
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.238 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: 0.0230627  Sterimol/B1: 2.61691  Sterimol/B2: 2.8733  Sterimol/B3: 3.82492
  Sterimol/B4: 5.34434  Sterimol/L: 21.4199 
 
 Surface and Volume Properties
  Accessible surface: 652.62  Positive charged surface: 373.234  Negative charged surface: 273.661  Volume: 357.625
  Hydrophobic surface: 499.156  Hydrophilic surface: 153.464
 
 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.