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PUBCHEM-ZINC05800331

 MMsINC code: MMs03391849
Type: Tautomer
Formula: C23H26N5O3+
SMILES:   O=C1C(C(=O)c2[n+]3c([nH]c2C)cccc3)C(N(CCCN(C)C)C1=O)c1cccnc1
InChI:   InChI=1/C23H25N5O3/c1-15-19(27-12-5-4-9-17(27)25-15)21(29)18-20(16-8-6-10-24-14-16)28(23(31)22(18)30)13-7-11-26(2)3/h4-6,8-10,12,14,18,20H,7,11,13H2,1-3H3/p+1/t18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.493 g/mol  logS: -3.26679  SlogP: 1.45552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130861  Sterimol/B1: 2.54731  Sterimol/B2: 2.88821  Sterimol/B3: 6.096
  Sterimol/B4: 7.32182  Sterimol/L: 16.5428 
 
 Surface and Volume Properties
  Accessible surface: 633.219  Positive charged surface: 452.771  Negative charged surface: 180.448  Volume: 396.75
  Hydrophobic surface: 479.198  Hydrophilic surface: 154.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  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:


MMs03391848
PUBCHEM-ZINC05800331