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PUBCHEM-ZINC05884088

 MMsINC code: MMs03427855
Type: Ionized
Formula: C24H29N2O4+
SMILES:   O(C)c1cc(ccc1)C(=O)C1C(N(CCC[NH+](C)C)C(=O)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C24H28N2O4/c1-16-9-11-17(12-10-16)21-20(22(27)18-7-5-8-19(15-18)30-4)23(28)24(29)26(21)14-6-13-25(2)3/h5,7-12,15,20-21H,6,13-14H2,1-4H3/p+1/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -4.36051  SlogP: 1.58522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125023  Sterimol/B1: 2.33288  Sterimol/B2: 3.89159  Sterimol/B3: 5.31906
  Sterimol/B4: 9.59318  Sterimol/L: 18.0768 
 
 Surface and Volume Properties
  Accessible surface: 693.349  Positive charged surface: 503.624  Negative charged surface: 189.725  Volume: 414.875
  Hydrophobic surface: 524.483  Hydrophilic surface: 168.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs03427854
PUBCHEM-ZINC05884088