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CHEMBRIDGE-ZINC02861038

 MMsINC code: MMs00728359
Type: Neutral
Formula: C21H29N4+
SMILES:   [nH+]1c2c(n(CCCCC)c1NCc1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C21H28N4/c1-4-5-8-15-25-20-10-7-6-9-19(20)23-21(25)22-16-17-11-13-18(14-12-17)24(2)3/h6-7,9-14H,4-5,8,15-16H2,1-3H3,(H,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.491 g/mol  logS: -5.32713  SlogP: 4.8565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636052  Sterimol/B1: 2.21177  Sterimol/B2: 3.61298  Sterimol/B3: 3.66511
  Sterimol/B4: 11.576  Sterimol/L: 17.9815 
 
 Surface and Volume Properties
  Accessible surface: 682.057  Positive charged surface: 519.671  Negative charged surface: 162.385  Volume: 368.25
  Hydrophobic surface: 607.809  Hydrophilic surface: 74.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs00728360
CHEMBRIDGE-ZINC02861038