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IBS-ZINC05235346

 MMsINC code: MMs01933003
Type: Ionized
Formula: C23H28N3O5+
SMILES:   O(C)c1ccc(OC)cc1C1N(CCC[NH+](C)C)C(=O)C(=O)C1C(=O)c1ccncc1
InChI:   InChI=1/C23H27N3O5/c1-25(2)12-5-13-26-20(17-14-16(30-3)6-7-18(17)31-4)19(22(28)23(26)29)21(27)15-8-10-24-11-9-15/h6-11,14,19-20H,5,12-13H2,1-4H3/p+1/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.493 g/mol  logS: -2.67883  SlogP: 0.6804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209581  Sterimol/B1: 5.24302  Sterimol/B2: 5.41655  Sterimol/B3: 5.93655
  Sterimol/B4: 6.49402  Sterimol/L: 16.8433 
 
 Surface and Volume Properties
  Accessible surface: 686.216  Positive charged surface: 534.077  Negative charged surface: 152.138  Volume: 416.375
  Hydrophobic surface: 494.562  Hydrophilic surface: 191.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01932998
IBS-ZINC05235346