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PEAKDALE-ZINC01736588

 MMsINC code: MMs02614165
Type: Neutral
Formula: C23H25N6+
SMILES:   [nH+]1ccn(c1)CCCNc1nc(nc(c1)-c1cc(cnc1)-c1ccc(cc1)C)C
InChI:   InChI=1/C23H24N6/c1-17-4-6-19(7-5-17)20-12-21(15-25-14-20)22-13-23(28-18(2)27-22)26-8-3-10-29-11-9-24-16-29/h4-7,9,11-16H,3,8,10H2,1-2H3,(H,26,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.495 g/mol  logS: -4.89504  SlogP: 4.20664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320655  Sterimol/B1: 2.70268  Sterimol/B2: 4.096  Sterimol/B3: 5.03131
  Sterimol/B4: 6.91729  Sterimol/L: 23.3042 
 
 Surface and Volume Properties
  Accessible surface: 742.585  Positive charged surface: 562.058  Negative charged surface: 171.483  Volume: 395.875
  Hydrophobic surface: 550.242  Hydrophilic surface: 192.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs02614166
PEAKDALE-ZINC01736588