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CHEMBLOCK-ZINC01661660

 MMsINC code: MMs00528539
Type: Neutral
Formula: C21H21N3O5
SMILES:   O(C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NCC(OC)=O)c1ccccc1
InChI:   InChI=1/C21H21N3O5/c1-28-19(25)13-23-20(26)18(24-21(27)29-15-7-3-2-4-8-15)11-14-12-22-17-10-6-5-9-16(14)17/h2-10,12,18,22H,11,13H2,1H3,(H,23,26)(H,24,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -4.27227  SlogP: 2.15677  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0817704  Sterimol/B1: 3.42989  Sterimol/B2: 4.77699  Sterimol/B3: 4.81107
  Sterimol/B4: 4.87966  Sterimol/L: 18.9637 
 
 Surface and Volume Properties
  Accessible surface: 632.538  Positive charged surface: 422.801  Negative charged surface: 206.976  Volume: 364.375
  Hydrophobic surface: 466.018  Hydrophilic surface: 166.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.