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NCID-ZINC04824435

 MMsINC code: MMs02410261
Type: Neutral
Formula: C22H31N3O7
SMILES:   O(C(=O)C(NC(=O)C)(Cc1c2c([nH]c1)cc(N(CCO)CCO)cc2)C(OCC)=O)CC
InChI:   InChI=1/C22H31N3O7/c1-4-31-20(29)22(24-15(3)28,21(30)32-5-2)13-16-14-23-19-12-17(6-7-18(16)19)25(8-10-26)9-11-27/h6-7,12,14,23,26-27H,4-5,8-11,13H2,1-3H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.504 g/mol  logS: -2.88283  SlogP: 0.50247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12325  Sterimol/B1: 2.16014  Sterimol/B2: 4.03796  Sterimol/B3: 5.97661
  Sterimol/B4: 6.75767  Sterimol/L: 18.0384 
 
 Surface and Volume Properties
  Accessible surface: 704.609  Positive charged surface: 515.647  Negative charged surface: 186.124  Volume: 427
  Hydrophobic surface: 454.576  Hydrophilic surface: 250.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.