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IBS-ZINC04994114

 MMsINC code: MMs01910582
Type: Ionized
Formula: C24H29N2O5+
SMILES:   O(C)c1ccccc1C1N(CCC[NH+](C)C)C(=O)C(=O)C1C(=O)c1cc(OC)ccc1
InChI:   InChI=1/C24H28N2O5/c1-25(2)13-8-14-26-21(18-11-5-6-12-19(18)31-4)20(23(28)24(26)29)22(27)16-9-7-10-17(15-16)30-3/h5-7,9-12,15,20-21H,8,13-14H2,1-4H3/p+1/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.505 g/mol  logS: -3.93697  SlogP: 1.2854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153299  Sterimol/B1: 2.71706  Sterimol/B2: 3.84934  Sterimol/B3: 6.69939
  Sterimol/B4: 7.92735  Sterimol/L: 18.5996 
 
 Surface and Volume Properties
  Accessible surface: 693.667  Positive charged surface: 520.674  Negative charged surface: 172.993  Volume: 417.125
  Hydrophobic surface: 523.608  Hydrophilic surface: 170.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs01910577
IBS-ZINC04994114