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ASINEX-ZINC04537057

MMsINC code: MMs00349802

Type: Neutral
Formula: C21H22N2O5
SMILES:   O(CC)c1cc(ccc1)C(=O)C1C(N(CCOC)C(=O)C1=O)c1cccnc1
InChI:   InChI=1/C21H22N2O5/c1-3-28-16-8-4-6-14(12-16)19(24)17-18(15-7-5-9-22-13-15)23(10-11-27-2)21(26)20(17)25/h4-9,12-13,17-18H,3,10-11H2,1-2H3/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.9723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -3.02303  SlogP: 2.1737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10018  Sterimol/B1: 3.2101  Sterimol/B2: 5.33383  Sterimol/B3: 5.87438
  Sterimol/B4: 8.00247  Sterimol/L: 16.8765 
 
 Surface and Volume Properties
  Accessible surface: 654.453  Positive charged surface: 445.422  Negative charged surface: 209.031  Volume: 363.625
  Hydrophobic surface: 517.799  Hydrophilic surface: 136.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00349804
ASINEX-ZINC04537057


MMs00349805
ASINEX-ZINC04537057


MMs00349806
ASINEX-ZINC04537057


MMs00349803
ASINEX-ZINC04537057