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IBS-ZINC05180203

 MMsINC code: MMs01927933
Type: Ionized
Formula: C23H28N3O5+
SMILES:   O=C1/C(=C(/O)\c2c(C)c([nH]c2C)C(OC)=O)/C(N(CC[NH+](C)C)C1=O)
c1ccccc1
InChI:   InChI=1/C23H27N3O5/c1-13-16(14(2)24-18(13)23(30)31-5)20(27)17-19(15-9-7-6-8-10-15)26(12-11-25(3)4)22(29)21(17)28/h6-10,19,24,27H,11-12H2,1-5H3/p+1/b20-17-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.493 g/mol  logS: -3.18783  SlogP: 1.07984  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.192467  Sterimol/B1: 2.12623  Sterimol/B2: 5.49963  Sterimol/B3: 5.51275
  Sterimol/B4: 6.31522  Sterimol/L: 16.0069 
 
 Surface and Volume Properties
  Accessible surface: 642.988  Positive charged surface: 481.857  Negative charged surface: 161.13  Volume: 415.25
  Hydrophobic surface: 447.667  Hydrophilic surface: 195.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs01927929
IBS-ZINC05180203