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PEAKDALE-ZINC01496576

 MMsINC code: MMs02610063
Type: Ionized
Formula: C20H22N5O6+
SMILES:   O(c1ccccc1C(=O)NC(Cc1[nH+]c[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)/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.425 g/mol  logS: -4.51189  SlogP: 0.94237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.564105  Sterimol/B1: 2.52189  Sterimol/B2: 6.60638  Sterimol/B3: 7.07769
  Sterimol/B4: 8.73779  Sterimol/L: 12.3861 
 
 Surface and Volume Properties
  Accessible surface: 668.82  Positive charged surface: 524.948  Negative charged surface: 143.872  Volume: 389.625
  Hydrophobic surface: 489.26  Hydrophilic surface: 179.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02610062
PEAKDALE-ZINC01496576