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ASINEX-ZINC00633567

 MMsINC code: MMs00143829
Type: Neutral
Formula: C26H27N5+2
SMILES:   [nH+]1c2n(c3c1cccc3)C(N1CC[NH+](CC1)Cc1ccccc1)=C1C(CCC1)=C2C
#N
InChI:   InChI=1/C26H25N5/c27-17-22-20-9-6-10-21(20)26(31-24-12-5-4-11-23(24)28-25(22)31)30-15-13-29(14-16-30)18-19-7-2-1-3-8-19/h1-5,7-8,11-12H,6,9-10,13-16,18H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.537 g/mol  logS: -5.59719  SlogP: 2.76578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921003  Sterimol/B1: 2.23014  Sterimol/B2: 5.78176  Sterimol/B3: 6.01281
  Sterimol/B4: 7.91082  Sterimol/L: 18.095 
 
 Surface and Volume Properties
  Accessible surface: 680.041  Positive charged surface: 461.64  Negative charged surface: 218.401  Volume: 416.75
  Hydrophobic surface: 542.502  Hydrophilic surface: 137.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs00143831
ASINEX-ZINC00633567


MMs00143830
ASINEX-ZINC00633567