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PUBCHEM-ZINC01908051

 MMsINC code: MMs02829398
Type: Neutral
Formula: C25H26N4O4
SMILES:   O(C(=O)C(Cc1cc(ccc1)C(N)=N)C(NC(=O)c1ccc(cc1)-c1cc[n+]([O-])
cc1)C)C
InChI:   InChI=1/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.507 g/mol  logS: -5.80665  SlogP: 2.42124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582493  Sterimol/B1: 2.89705  Sterimol/B2: 3.15545  Sterimol/B3: 5.68373
  Sterimol/B4: 7.31752  Sterimol/L: 21.8467 
 
 Surface and Volume Properties
  Accessible surface: 735.821  Positive charged surface: 394.886  Negative charged surface: 331.137  Volume: 428.75
  Hydrophobic surface: 513.83  Hydrophilic surface: 221.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02829399
PUBCHEM-ZINC01908051