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PUBCHEM-ZINC05897404

 MMsINC code: MMs03434279
Type: Neutral
Formula: C23H26N5O3+
SMILES:   O=C1N(Cc2ccccc2)C(=O)N(c2[nH]c([n+](c12)Cc1ccccc1)NCC(O)C)C
InChI:   InChI=1/C23H25N5O3/c1-16(29)13-24-22-25-20-19(27(22)14-17-9-5-3-6-10-17)21(30)28(23(31)26(20)2)15-18-11-7-4-8-12-18/h3-12,16,29H,13-15H2,1-2H3,(H,24,25,30)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.493 g/mol  logS: -4.72261  SlogP: 2.8882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932374  Sterimol/B1: 2.74551  Sterimol/B2: 5.07965  Sterimol/B3: 5.09287
  Sterimol/B4: 7.90448  Sterimol/L: 17.2125 
 
 Surface and Volume Properties
  Accessible surface: 685.627  Positive charged surface: 466.987  Negative charged surface: 218.64  Volume: 406
  Hydrophobic surface: 523.102  Hydrophilic surface: 162.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  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: no related molecules available.