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NCID-ZINC01713258

 MMsINC code: MMs02339810
Type: Ionized
Formula: C25H37N6O3+
SMILES:   O(C)c1c(OC)cc(cc1OC)-c1nc2nc(N)cc(NC(CCC[NH+](CC)CC)C)c2nc1
InChI:   InChI=1/C25H36N6O3/c1-7-31(8-2)11-9-10-16(3)28-18-14-22(26)30-25-23(18)27-15-19(29-25)17-12-20(32-4)24(34-6)21(13-17)33-5/h12-16H,7-11H2,1-6H3,(H3,26,28,29,30)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.61 g/mol  logS: -4.76915  SlogP: 2.8051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119378  Sterimol/B1: 2.46927  Sterimol/B2: 5.26083  Sterimol/B3: 8.09976
  Sterimol/B4: 8.71228  Sterimol/L: 20.0928 
 
 Surface and Volume Properties
  Accessible surface: 858.645  Positive charged surface: 705.203  Negative charged surface: 149.065  Volume: 479
  Hydrophobic surface: 624.232  Hydrophilic surface: 234.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Parent related molecule:


MMs02339809
NCID-ZINC01713258