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IBS-ZINC06664158

 MMsINC code: MMs01963482
Type: Ionized
Formula: C23H26N5O2+
SMILES:   O=C(NCC(=O)N1CCC2([NH2+]CCc3[nH]cnc23)CC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C23H25N5O2/c29-20(14-24-22(30)18-6-5-16-3-1-2-4-17(16)13-18)28-11-8-23(9-12-28)21-19(7-10-27-23)25-15-26-21/h1-6,13,15,27H,7-12,14H2,(H,24,30)(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.494 g/mol  logS: -4.63223  SlogP: 1.24157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456492  Sterimol/B1: 3.89673  Sterimol/B2: 4.08168  Sterimol/B3: 4.31443
  Sterimol/B4: 4.35738  Sterimol/L: 21.3956 
 
 Surface and Volume Properties
  Accessible surface: 683.818  Positive charged surface: 486.482  Negative charged surface: 186.773  Volume: 392.875
  Hydrophobic surface: 534.423  Hydrophilic surface: 149.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01963481
IBS-ZINC06664158