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CHEMDIV-ZINC06817942

 MMsINC code: MMs01041471
Type: Neutral
Formula: C20H21N3O5
SMILES:   O(C)c1cc(ccc1OC)C(=O)NC=1NC(=O)CC(N=1)c1ccc(OC)cc1
InChI:   InChI=1/C20H21N3O5/c1-26-14-7-4-12(5-8-14)15-11-18(24)22-20(21-15)23-19(25)13-6-9-16(27-2)17(10-13)28-3/h4-10,15H,11H2,1-3H3,(H2,21,22,23,24,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.404 g/mol  logS: -4.19142  SlogP: 2.1549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441441  Sterimol/B1: 2.4162  Sterimol/B2: 2.65589  Sterimol/B3: 4.81947
  Sterimol/B4: 10.4018  Sterimol/L: 17.9636 
 
 Surface and Volume Properties
  Accessible surface: 664.517  Positive charged surface: 477.644  Negative charged surface: 186.873  Volume: 353.375
  Hydrophobic surface: 513.75  Hydrophilic surface: 150.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.