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NCID-ZINC00538165

 MMsINC code: MMs02217341
Type: Ionized
Formula: C25H25N6O+
SMILES:   Oc1ccc(cc1)-c1[nH]c2c(n1)cc(cc2)-c1[nH]c2c(n1)cc(N1CC[NH+](C
C1)C)cc2
InChI:   InChI=1/C25H24N6O/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16/h2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.516 g/mol  logS: -7.1834  SlogP: 2.8135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124738  Sterimol/B1: 2.47037  Sterimol/B2: 2.54465  Sterimol/B3: 4.49684
  Sterimol/B4: 8.7086  Sterimol/L: 22.9739 
 
 Surface and Volume Properties
  Accessible surface: 727.257  Positive charged surface: 506.702  Negative charged surface: 220.554  Volume: 414.125
  Hydrophobic surface: 555.296  Hydrophilic surface: 171.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 1
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Parent related molecule:


MMs02217340
NCID-ZINC00538165