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IBS-ZINC05049231

 MMsINC code: MMs01918010
Type: Ionized
Formula: C22H26N3O4+
SMILES:   O(C)c1cc(ccc1)/C(/O)=C\1/C(N(CCC[NH+](C)C)C(=O)C/1=O)c1ncccc
1
InChI:   InChI=1/C22H25N3O4/c1-24(2)12-7-13-25-19(17-10-4-5-11-23-17)18(21(27)22(25)28)20(26)15-8-6-9-16(14-15)29-3/h4-6,8-11,14,19,26H,7,12-13H2,1-3H3/p+1/b20-18-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -2.88303  SlogP: 1.142  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106339  Sterimol/B1: 3.66479  Sterimol/B2: 4.88597  Sterimol/B3: 5.54191
  Sterimol/B4: 5.97769  Sterimol/L: 16.9867 
 
 Surface and Volume Properties
  Accessible surface: 665.206  Positive charged surface: 505.418  Negative charged surface: 159.788  Volume: 391.25
  Hydrophobic surface: 476.524  Hydrophilic surface: 188.682
 
 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:


MMs01918004
IBS-ZINC05049231