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IBS-ZINC05049231

 MMsINC code: MMs01918009
Type: Ionized
Formula: C22H26N3O4+
SMILES:   O(C)c1cc(ccc1)C(=O)C=1C(N(CCC[NH+](C)C)C(=O)C=1O)c1ncccc1
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/h4-6,8-11,14,19,27H,7,12-13H2,1-3H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -2.88303  SlogP: 1.2986  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0992409  Sterimol/B1: 2.80844  Sterimol/B2: 5.46332  Sterimol/B3: 5.66252
  Sterimol/B4: 5.76419  Sterimol/L: 18.5758 
 
 Surface and Volume Properties
  Accessible surface: 675.086  Positive charged surface: 502.899  Negative charged surface: 172.187  Volume: 389.25
  Hydrophobic surface: 498.084  Hydrophilic surface: 177.002
 
 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