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CHEMDIV-ZINC06822792

 MMsINC code: MMs01044391
Type: Neutral
Formula: C22H21N3O4
SMILES:   O1c2c(cccc2)C(NC)=C(NC(=O)C2CC(=O)N(C2)c2ccc(cc2)C)C1=O
InChI:   InChI=1/C22H21N3O4/c1-13-7-9-15(10-8-13)25-12-14(11-18(25)26)21(27)24-20-19(23-2)16-5-3-4-6-17(16)29-22(20)28/h3-10,14,23H,11-12H2,1-2H3,(H,24,27)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -4.99321  SlogP: 1.97132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057516  Sterimol/B1: 2.88405  Sterimol/B2: 3.64103  Sterimol/B3: 5.28251
  Sterimol/B4: 5.79806  Sterimol/L: 20.4391 
 
 Surface and Volume Properties
  Accessible surface: 647.134  Positive charged surface: 398.341  Negative charged surface: 248.793  Volume: 362
  Hydrophobic surface: 521.791  Hydrophilic surface: 125.343
 
 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.