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CHEMDIV-ZINC06796394

 MMsINC code: MMs01025363
Type: Ionized
Formula: C23H29N4O3+
SMILES:   O1c2cccnc2N(CC(=O)NCC[NH+]2CCCCCC2)C(=O)C1c1ccccc1
InChI:   InChI=1/C23H28N4O3/c28-20(24-13-16-26-14-6-1-2-7-15-26)17-27-22-19(11-8-12-25-22)30-21(23(27)29)18-9-4-3-5-10-18/h3-5,8-12,21H,1-2,6-7,13-17H2,(H,24,28)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -3.50321  SlogP: 1.2189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110865  Sterimol/B1: 2.42744  Sterimol/B2: 4.00267  Sterimol/B3: 5.14074
  Sterimol/B4: 10.0575  Sterimol/L: 16.5927 
 
 Surface and Volume Properties
  Accessible surface: 699.126  Positive charged surface: 511.977  Negative charged surface: 187.149  Volume: 408.125
  Hydrophobic surface: 594.999  Hydrophilic surface: 104.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01025362
CHEMDIV-ZINC06796394