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PUBCHEM-ZINC02469315

 MMsINC code: MMs02888561
Type: Ionized
Formula: C23H27N4O2+
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCC[NH+](C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H26N4O2/c1-26(2)13-12-24-22(28)20-16-9-4-5-10-17(16)23(29)27(3)21(20)18-14-25-19-11-7-6-8-15(18)19/h4-11,14,20-21,25H,12-13H2,1-3H3,(H,24,28)/p+1/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -3.58732  SlogP: 1.4346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272836  Sterimol/B1: 2.41173  Sterimol/B2: 6.18766  Sterimol/B3: 6.81063
  Sterimol/B4: 7.42532  Sterimol/L: 14.7965 
 
 Surface and Volume Properties
  Accessible surface: 646.425  Positive charged surface: 467.003  Negative charged surface: 177.402  Volume: 392.25
  Hydrophobic surface: 523.199  Hydrophilic surface: 123.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02888560
PUBCHEM-ZINC02469315