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CHEMBRIDGE-ZINC00617376

 MMsINC code: MMs00634910
Type: Tautomer
Formula: C21H28N4
SMILES:   n1c2c(n(CCC)c1NCc1ccc(N(CC)CC)cc1)cccc2
InChI:   InChI=1/C21H28N4/c1-4-15-25-20-10-8-7-9-19(20)23-21(25)22-16-17-11-13-18(14-12-17)24(5-2)6-3/h7-14H,4-6,15-16H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.483 g/mol  logS: -4.9755  SlogP: 5.4374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742543  Sterimol/B1: 1.9749  Sterimol/B2: 3.52747  Sterimol/B3: 5.08737
  Sterimol/B4: 8.95009  Sterimol/L: 18.2355 
 
 Surface and Volume Properties
  Accessible surface: 662.468  Positive charged surface: 455.673  Negative charged surface: 206.794  Volume: 364.25
  Hydrophobic surface: 543.662  Hydrophilic surface: 118.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00634909
CHEMBRIDGE-ZINC00617376