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CHEMBLOCK-ZINC01061064

 MMsINC code: MMs00511892
Type: Neutral
Formula: C20H19N3O4
SMILES:   O1c2cc(NC(=O)C(NC(=O)C)Cc3c4c([nH]c3)cccc4)ccc2OC1
InChI:   InChI=1/C20H19N3O4/c1-12(24)22-17(8-13-10-21-16-5-3-2-4-15(13)16)20(25)23-14-6-7-18-19(9-14)27-11-26-18/h2-7,9-10,17,21H,8,11H2,1H3,(H,22,24)(H,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -3.84127  SlogP: 2.58247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030402  Sterimol/B1: 2.12719  Sterimol/B2: 2.90238  Sterimol/B3: 3.16276
  Sterimol/B4: 8.12806  Sterimol/L: 18.6913 
 
 Surface and Volume Properties
  Accessible surface: 594.709  Positive charged surface: 374.863  Negative charged surface: 217.21  Volume: 333.875
  Hydrophobic surface: 427.315  Hydrophilic surface: 167.394
 
 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.