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NCID-ZINC01869696

 MMsINC code: MMs02375760
Type: Ionized
Formula: C22H26N3O4+
SMILES:   O1c2c(OCC1C(O)C[NH+]1CCC(N3c4c(NC3=O)cccc4)CC1)cccc2
InChI:   InChI=1/C22H25N3O4/c26-18(21-14-28-19-7-3-4-8-20(19)29-21)13-24-11-9-15(10-12-24)25-17-6-2-1-5-16(17)23-22(25)27/h1-8,15,18,21,26H,9-14H2,(H,23,27)/p+1/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -3.76784  SlogP: 1.2867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296724  Sterimol/B1: 3.17887  Sterimol/B2: 3.44347  Sterimol/B3: 4.16993
  Sterimol/B4: 5.72684  Sterimol/L: 21.3971 
 
 Surface and Volume Properties
  Accessible surface: 668.815  Positive charged surface: 463.601  Negative charged surface: 205.214  Volume: 380.25
  Hydrophobic surface: 539.602  Hydrophilic surface: 129.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02375759
NCID-ZINC01869696