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PUBCHEM-ZINC05549920

 MMsINC code: MMs03304321
Type: Ionized
Formula: C24H26N3O3+
SMILES:   OC1CC([NH+](Cc2ccccc2)C(C1C(OC)=O)c1ncccc1)c1ncccc1
InChI:   InChI=1/C24H25N3O3/c1-30-24(29)22-21(28)15-20(18-11-5-7-13-25-18)27(16-17-9-3-2-4-10-17)23(22)19-12-6-8-14-26-19/h2-14,20-23,28H,15-16H2,1H3/p+1/t20-,21+,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.49 g/mol  logS: -2.87002  SlogP: 2.3553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272389  Sterimol/B1: 2.3955  Sterimol/B2: 4.74217  Sterimol/B3: 5.28767
  Sterimol/B4: 9.70003  Sterimol/L: 13.5914 
 
 Surface and Volume Properties
  Accessible surface: 648.29  Positive charged surface: 456.736  Negative charged surface: 191.554  Volume: 401.25
  Hydrophobic surface: 583.668  Hydrophilic surface: 64.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03304320
PUBCHEM-ZINC05549920