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PEAKDALE-ZINC01496576

 MMsINC code: MMs02610062
Type: Neutral
Formula: C20H21N5O6
SMILES:   O(c1ccccc1C(=O)NC(Cc1nc[nH]c1)C(OC)=O)c1nc(OC)cc(OC)n1
InChI:   InChI=1/C20H21N5O6/c1-28-16-9-17(29-2)25-20(24-16)31-15-7-5-4-6-13(15)18(26)23-14(19(27)30-3)8-12-10-21-11-22-12/h4-7,9-11,14H,8H2,1-3H3,(H,21,22)(H,23,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.417 g/mol  logS: -4.53628  SlogP: 1.52327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311949  Sterimol/B1: 2.54712  Sterimol/B2: 6.44533  Sterimol/B3: 7.43094
  Sterimol/B4: 8.57895  Sterimol/L: 14.7614 
 
 Surface and Volume Properties
  Accessible surface: 698.355  Positive charged surface: 537.115  Negative charged surface: 161.239  Volume: 383.875
  Hydrophobic surface: 554.6  Hydrophilic surface: 143.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02610063
PEAKDALE-ZINC01496576