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NCID-ZINC04830556

 MMsINC code: MMs02410744
Type: Neutral
Formula: C21H31N3O6
SMILES:   O(C(=O)C(NC(=O)c1ccc(N(CC\C(=N/O)\C)C)cc1)CCC(OCC)=O)CC
InChI:   InChI=1/C21H31N3O6/c1-5-29-19(25)12-11-18(21(27)30-6-2)22-20(26)16-7-9-17(10-8-16)24(4)14-13-15(3)23-28/h7-10,18,28H,5-6,11-14H2,1-4H3,(H,22,26)/b23-15+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.494 g/mol  logS: -3.04872  SlogP: 2.3678  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0711558  Sterimol/B1: 2.38653  Sterimol/B2: 2.84636  Sterimol/B3: 5.14427
  Sterimol/B4: 12.2898  Sterimol/L: 18.5828 
 
 Surface and Volume Properties
  Accessible surface: 788.51  Positive charged surface: 544.966  Negative charged surface: 243.544  Volume: 413.75
  Hydrophobic surface: 557.752  Hydrophilic surface: 230.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.