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ASINEX-ZINC04231331

 MMsINC code: MMs00320923
Type: Neutral
Formula: C22H25N3O4
SMILES:   O(C)c1ccc(NC(=O)N(CC2=Cc3cc(ccc3NC2=O)C)CCCO)cc1
InChI:   InChI=1/C22H25N3O4/c1-15-4-9-20-16(12-15)13-17(21(27)24-20)14-25(10-3-11-26)22(28)23-18-5-7-19(29-2)8-6-18/h4-9,12-13,26H,3,10-11,14H2,1-2H3,(H,23,28)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.47997  SlogP: 3.25562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818029  Sterimol/B1: 2.70764  Sterimol/B2: 3.96262  Sterimol/B3: 4.21982
  Sterimol/B4: 11.9287  Sterimol/L: 16.4379 
 
 Surface and Volume Properties
  Accessible surface: 695.613  Positive charged surface: 476.847  Negative charged surface: 218.766  Volume: 380
  Hydrophobic surface: 548.855  Hydrophilic surface: 146.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.