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IBS-ZINC04755996

 MMsINC code: MMs01891878
Type: Ionized
Formula: C22H24N3O5+
SMILES:   O=C1C(C(=O)c2ccc(cc2)C)C(N(CC[NH+](C)C)C1=O)c1ccc([N+](=O)[O
-])cc1
InChI:   InChI=1/C22H23N3O5/c1-14-4-6-16(7-5-14)20(26)18-19(15-8-10-17(11-9-15)25(29)30)24(13-12-23(2)3)22(28)21(18)27/h4-11,18-19H,12-13H2,1-3H3/p+1/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.45 g/mol  logS: -4.89859  SlogP: 1.09472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116268  Sterimol/B1: 2.74276  Sterimol/B2: 5.10054  Sterimol/B3: 6.25355
  Sterimol/B4: 6.41478  Sterimol/L: 16.7405 
 
 Surface and Volume Properties
  Accessible surface: 649.04  Positive charged surface: 402.405  Negative charged surface: 246.634  Volume: 387.625
  Hydrophobic surface: 411.867  Hydrophilic surface: 237.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01891877
IBS-ZINC04755996