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ASINEX-ZINC04902080

 MMsINC code: MMs00399300
Type: Ionized
Formula: C23H28N7O+
SMILES:   O=C(NCCc1[nH]c2c(n1)cccc2)C[NH+]1CCC(n2nnc3cc(ccc23)C)CC1
InChI:   InChI=1/C23H27N7O/c1-16-6-7-21-20(14-16)27-28-30(21)17-9-12-29(13-10-17)15-23(31)24-11-8-22-25-18-4-2-3-5-19(18)26-22/h2-7,14,17H,8-13,15H2,1H3,(H,24,31)(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.525 g/mol  logS: -4.20393  SlogP: 1.29019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285  Sterimol/B1: 3.19261  Sterimol/B2: 3.19891  Sterimol/B3: 3.66139
  Sterimol/B4: 5.59444  Sterimol/L: 25.0221 
 
 Surface and Volume Properties
  Accessible surface: 754.213  Positive charged surface: 509.568  Negative charged surface: 244.645  Volume: 415.25
  Hydrophobic surface: 597.827  Hydrophilic surface: 156.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00399299
ASINEX-ZINC04902080