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PUBCHEM-ZINC03871742

 MMsINC code: MMs03080673
Type: Ionized
Formula: C26H25N4O2+
SMILES:   O=C1NC(=O)C(=C1c1c2n(CCC(C2)C[NH3+])c2c1cccc2)c1c2c(n(c1)C)c
ccc2
InChI:   InChI=1/C26H24N4O2/c1-29-14-18(16-6-2-4-8-19(16)29)23-24(26(32)28-25(23)31)22-17-7-3-5-9-20(17)30-11-10-15(13-27)12-21(22)30/h2-9,14-15H,10-13,27H2,1H3,(H,28,31,32)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.512 g/mol  logS: -5.00974  SlogP: 3.13007  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.21136  Sterimol/B1: 2.25012  Sterimol/B2: 5.53026  Sterimol/B3: 6.54453
  Sterimol/B4: 7.86203  Sterimol/L: 17.0158 
 
 Surface and Volume Properties
  Accessible surface: 678.693  Positive charged surface: 466.215  Negative charged surface: 207.544  Volume: 411.875
  Hydrophobic surface: 480.966  Hydrophilic surface: 197.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03080672
PUBCHEM-ZINC03871742