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PUBCHEM-ZINC06200975

 MMsINC code: MMs03608475
Type: Neutral
Formula: C22H21N3O3
SMILES:   O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(C1=O)c1ccccc1)C(C)C
InChI:   InChI=1/C22H21N3O3/c1-12(2)18-16-17(20(27)25(19(16)26)13-8-4-3-5-9-13)22(24-18)14-10-6-7-11-15(14)23-21(22)28/h3-12,16-18,24H,1-2H3,(H,23,28)/t16-,17+,18-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -4.29545  SlogP: 2.5791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127567  Sterimol/B1: 2.35722  Sterimol/B2: 4.04903  Sterimol/B3: 4.63536
  Sterimol/B4: 8.9752  Sterimol/L: 15.2124 
 
 Surface and Volume Properties
  Accessible surface: 576.395  Positive charged surface: 330.445  Negative charged surface: 245.95  Volume: 347.75
  Hydrophobic surface: 428.328  Hydrophilic surface: 148.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.