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CHEMDIV-ZINC04563170

 MMsINC code: MMs00937214
Type: Ionized
Formula: C24H32N3O4+
SMILES:   O(C)c1ccc(cc1)C1N(C(=O)CCC1C(=O)NCC[NH+](C)C)c1ccc(OC)cc1
InChI:   InChI=1/C24H31N3O4/c1-26(2)16-15-25-24(29)21-13-14-22(28)27(18-7-11-20(31-4)12-8-18)23(21)17-5-9-19(30-3)10-6-17/h5-12,21,23H,13-16H2,1-4H3,(H,25,29)/p+1/t21-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.537 g/mol  logS: -3.38472  SlogP: 1.5443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12534  Sterimol/B1: 3.60671  Sterimol/B2: 4.16746  Sterimol/B3: 5.76924
  Sterimol/B4: 9.10875  Sterimol/L: 19.737 
 
 Surface and Volume Properties
  Accessible surface: 740.643  Positive charged surface: 594.462  Negative charged surface: 146.181  Volume: 431
  Hydrophobic surface: 603.737  Hydrophilic surface: 136.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00937213
CHEMDIV-ZINC04563170