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CHEMDIV-ZINC03615330

 MMsINC code: MMs00911353
Type: Neutral
Formula: C21H19N3O4
SMILES:   O(C)c1ccc(NC(=O)C(NC(=O)C=2C=CC(=O)NC=2)c2ccccc2)cc1
InChI:   InChI=1/C21H19N3O4/c1-28-17-10-8-16(9-11-17)23-21(27)19(14-5-3-2-4-6-14)24-20(26)15-7-12-18(25)22-13-15/h2-13,19H,1H3,(H,22,25)(H,23,27)(H,24,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.4 g/mol  logS: -4.68721  SlogP: 2.1566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622433  Sterimol/B1: 3.48661  Sterimol/B2: 3.79152  Sterimol/B3: 4.04861
  Sterimol/B4: 8.30176  Sterimol/L: 18.9813 
 
 Surface and Volume Properties
  Accessible surface: 652.438  Positive charged surface: 376.441  Negative charged surface: 275.997  Volume: 352
  Hydrophobic surface: 502.186  Hydrophilic surface: 150.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.