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NIH-ZINC04035590

 MMsINC code: MMs02527862
Type: Ionized
Formula: C25H31N4O4+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)c1cc(nc2c1cccc2)Nc1cc(OC)ccc1OC
InChI:   InChI=1/C25H30N4O4/c1-31-18-8-9-23(32-2)22(16-18)28-24-17-20(19-6-3-4-7-21(19)27-24)25(30)26-10-5-11-29-12-14-33-15-13-29/h3-4,6-9,16-17H,5,10-15H2,1-2H3,(H,26,30)(H,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.547 g/mol  logS: -4.51864  SlogP: 2.0306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497276  Sterimol/B1: 2.31645  Sterimol/B2: 5.72888  Sterimol/B3: 6.25282
  Sterimol/B4: 8.25627  Sterimol/L: 20.6952 
 
 Surface and Volume Properties
  Accessible surface: 796.061  Positive charged surface: 618.316  Negative charged surface: 173.387  Volume: 447.125
  Hydrophobic surface: 674.223  Hydrophilic surface: 121.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Parent related molecule:


MMs02527861
NIH-ZINC04035590