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ASINEX-ZINC05045396

 MMsINC code: MMs00440300
Type: Ionized
Formula: C24H29N2O5+
SMILES:   O(C)c1cc(ccc1O)C1N(CC[NH+](C)C)C(=O)C(=O)C1C(=O)c1cc(ccc1C)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/h6-9,12-13,20-21,27H,10-11H2,1-5H3/p+1/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.505 g/mol  logS: -4.27071  SlogP: 1.20914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241662  Sterimol/B1: 3.0177  Sterimol/B2: 3.38006  Sterimol/B3: 6.77986
  Sterimol/B4: 9.52103  Sterimol/L: 16.3972 
 
 Surface and Volume Properties
  Accessible surface: 712.004  Positive charged surface: 493.393  Negative charged surface: 218.611  Volume: 419.625
  Hydrophobic surface: 525.389  Hydrophilic surface: 186.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00440294
ASINEX-ZINC05045396