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ASINEX-ZINC04869788

MMsINC code: MMs00390329

Type: Ionized
Formula: C23H28N3O4+
SMILES:   O(C)c1cc(C)c(cc1)/C(/O)=C\1/C(N(CCC[NH+](C)C)C(=O)C/1=O)c1cc
cnc1
InChI:   InChI=1/C23H27N3O4/c1-15-13-17(30-4)8-9-18(15)21(27)19-20(16-7-5-10-24-14-16)26(23(29)22(19)28)12-6-11-25(2)3/h5,7-10,13-14,20,27H,6,11-12H2,1-4H3/p+1/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.8054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -3.20403  SlogP: 1.45042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0966679  Sterimol/B1: 2.28698  Sterimol/B2: 3.14544  Sterimol/B3: 5.43102
  Sterimol/B4: 7.97249  Sterimol/L: 17.3362 
 
 Surface and Volume Properties
  Accessible surface: 664.544  Positive charged surface: 501.136  Negative charged surface: 163.407  Volume: 408.5
  Hydrophobic surface: 476.664  Hydrophilic surface: 187.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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: 1

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Parent related molecule:


MMs00390324
ASINEX-ZINC04869788