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IFLAB-ZINC04192060

 MMsINC code: MMs02027376
Type: Neutral
Formula: C24H27N5+2
SMILES:   [nH+]1ccccc1N1CC[NH+](CC1)C(c1c2c([nH]c1C)cccc2)c1cccnc1
InChI:   InChI=1/C24H25N5/c1-18-23(20-8-2-3-9-21(20)27-18)24(19-7-6-11-25-17-19)29-15-13-28(14-16-29)22-10-4-5-12-26-22/h2-12,17,24,27H,13-16H2,1H3/p+2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.515 g/mol  logS: -3.24431  SlogP: 2.27542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176706  Sterimol/B1: 2.3626  Sterimol/B2: 6.01011  Sterimol/B3: 6.65687
  Sterimol/B4: 7.6599  Sterimol/L: 16.1105 
 
 Surface and Volume Properties
  Accessible surface: 656.461  Positive charged surface: 460.952  Negative charged surface: 193.565  Volume: 398.5
  Hydrophobic surface: 555.389  Hydrophilic surface: 101.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs02027377
IFLAB-ZINC04192060


MMs02027378
IFLAB-ZINC04192060