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CHEMBRIDGE-ZINC00643472

 MMsINC code: MMs00637575
Type: Neutral
Formula: C21H21N3O4
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H21N3O4/c1-13(25)24-18(9-15-11-22-17-5-3-2-4-16(15)17)21(26)23-10-14-6-7-19-20(8-14)28-12-27-19/h2-8,11,18,22H,9-10,12H2,1H3,(H,23,26)(H,24,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -3.78531  SlogP: 2.52657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471769  Sterimol/B1: 2.44604  Sterimol/B2: 2.99715  Sterimol/B3: 4.46427
  Sterimol/B4: 8.46409  Sterimol/L: 19.2421 
 
 Surface and Volume Properties
  Accessible surface: 632.918  Positive charged surface: 403.494  Negative charged surface: 226.505  Volume: 354.875
  Hydrophobic surface: 458.327  Hydrophilic surface: 174.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.