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MAYBRIDGE-ZINC04324129

 MMsINC code: MMs02166345
Type: Ionized
Formula: C22H27N4O2+
SMILES:   O(C)c1cc2c(ncnc2NC2CC[NH+](CC2)Cc2ccccc2)cc1OC
InChI:   InChI=1/C22H26N4O2/c1-27-20-12-18-19(13-21(20)28-2)23-15-24-22(18)25-17-8-10-26(11-9-17)14-16-6-4-3-5-7-16/h3-7,12-13,15,17H,8-11,14H2,1-2H3,(H,23,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -4.53668  SlogP: 2.5728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100023  Sterimol/B1: 2.44149  Sterimol/B2: 4.51664  Sterimol/B3: 5.22302
  Sterimol/B4: 9.22993  Sterimol/L: 19.1828 
 
 Surface and Volume Properties
  Accessible surface: 687.394  Positive charged surface: 537.308  Negative charged surface: 144.133  Volume: 383
  Hydrophobic surface: 580.579  Hydrophilic surface: 106.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02166344
MAYBRIDGE-ZINC04324129