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ASINEX-ZINC04849646

 MMsINC code: MMs00380051
Type: Ionized
Formula: C21H33N6O+
SMILES:   O(C)c1ccc(N2CC[NH+](CC2)C(CC)c2nnnn2C2CCCCC2)cc1
InChI:   InChI=1/C21H32N6O/c1-3-20(21-22-23-24-27(21)18-7-5-4-6-8-18)26-15-13-25(14-16-26)17-9-11-19(28-2)12-10-17/h9-12,18,20H,3-8,13-16H2,1-2H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.536 g/mol  logS: -2.82944  SlogP: 2.2341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543713  Sterimol/B1: 2.45081  Sterimol/B2: 2.91316  Sterimol/B3: 5.74601
  Sterimol/B4: 8.07134  Sterimol/L: 20.5771 
 
 Surface and Volume Properties
  Accessible surface: 683.193  Positive charged surface: 501.364  Negative charged surface: 148.652  Volume: 399.375
  Hydrophobic surface: 605.62  Hydrophilic surface: 77.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00380050
ASINEX-ZINC04849646