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ASINEX-ZINC05045396

 MMsINC code: MMs00440301
Type: Ionized
Formula: C24H29N2O5+
SMILES:   O(C)c1cc(ccc1O)C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(\O)/c1cc(cc
c1C)C
InChI:   InChI=1/C24H28N2O5/c1-14-6-7-15(2)17(12-14)22(28)20-21(16-8-9-18(27)19(13-16)31-5)26(11-10-25(3)4)24(30)23(20)29/h6-9,12-13,21,27-28H,10-11H2,1-5H3/p+1/b22-20+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.505 g/mol  logS: -4.37237  SlogP: 1.67934  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.182406  Sterimol/B1: 2.71067  Sterimol/B2: 5.49025  Sterimol/B3: 6.56305
  Sterimol/B4: 7.01679  Sterimol/L: 16.8933 
 
 Surface and Volume Properties
  Accessible surface: 725.858  Positive charged surface: 521.98  Negative charged surface: 203.879  Volume: 419.125
  Hydrophobic surface: 533.875  Hydrophilic surface: 191.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00440294
ASINEX-ZINC05045396