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NCID-ZINC01713257

 MMsINC code: MMs02339808
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.88 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: 0.120685  Sterimol/B1: 2.17537  Sterimol/B2: 3.56235  Sterimol/B3: 7.719
  Sterimol/B4: 10.1901  Sterimol/L: 22.0229 
 
 Surface and Volume Properties
  Accessible surface: 858.114  Positive charged surface: 701.493  Negative charged surface: 152.003  Volume: 480.125
  Hydrophobic surface: 624.262  Hydrophilic surface: 233.852
 
 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:


MMs02339807
NCID-ZINC01713257