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CHEMDIV-ZINC04950563

 MMsINC code: MMs00972260
Type: Neutral
Formula: C21H20N4O3
SMILES:   O(C)c1ccc(cc1)CCC(=O)Nc1n[nH]c2nc3cc(OC)ccc3cc12
InChI:   InChI=1/C21H20N4O3/c1-27-15-7-3-13(4-8-15)5-10-19(26)23-21-17-11-14-6-9-16(28-2)12-18(14)22-20(17)24-25-21/h3-4,6-9,11-12H,5,10H2,1-2H3,(H2,22,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.416 g/mol  logS: -5.8186  SlogP: 3.69957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020598  Sterimol/B1: 2.12826  Sterimol/B2: 2.76203  Sterimol/B3: 4.67194
  Sterimol/B4: 7.57797  Sterimol/L: 23.0588 
 
 Surface and Volume Properties
  Accessible surface: 664.508  Positive charged surface: 454.602  Negative charged surface: 199.625  Volume: 355.625
  Hydrophobic surface: 515.758  Hydrophilic surface: 148.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.