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ASINEX-ZINC04870505

 MMsINC code: MMs00390491
Type: Ionized
Formula: C24H29N2O5+
SMILES:   O(C)c1ccccc1C1N(CC[NH+](C)C)C(=O)C(=O)C1C(=O)c1ccc(OC)cc1C
InChI:   InChI=1/C24H28N2O5/c1-15-14-16(30-4)10-11-17(15)22(27)20-21(18-8-6-7-9-19(18)31-5)26(13-12-25(2)3)24(29)23(20)28/h6-11,14,20-21H,12-13H2,1-5H3/p+1/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.505 g/mol  logS: -4.20912  SlogP: 1.20372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117071  Sterimol/B1: 2.53917  Sterimol/B2: 4.74424  Sterimol/B3: 6.92668
  Sterimol/B4: 7.05056  Sterimol/L: 19.1626 
 
 Surface and Volume Properties
  Accessible surface: 691.197  Positive charged surface: 520.063  Negative charged surface: 171.134  Volume: 422.25
  Hydrophobic surface: 528.278  Hydrophilic surface: 162.919
 
 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:


MMs00390485
ASINEX-ZINC04870505