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IBS-ZINC04844314

 MMsINC code: MMs01901165
Type: Ionized
Formula: C23H27N4O4+
SMILES:   O=C(N\C(=C/C=C/c1ccccc1)\C(=O)NCCC[NH+](C)C)c1ccc([N+](=O)[O
-])cc1
InChI:   InChI=1/C23H26N4O4/c1-26(2)17-7-16-24-23(29)21(11-6-10-18-8-4-3-5-9-18)25-22(28)19-12-14-20(15-13-19)27(30)31/h3-6,8-15H,7,16-17H2,1-2H3,(H,24,29)(H,25,28)/p+1/b10-6+,21-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.493 g/mol  logS: -5.72762  SlogP: 1.5727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387338  Sterimol/B1: 2.48409  Sterimol/B2: 2.53548  Sterimol/B3: 4.52492
  Sterimol/B4: 10.9833  Sterimol/L: 19.4106 
 
 Surface and Volume Properties
  Accessible surface: 761.636  Positive charged surface: 470.07  Negative charged surface: 291.566  Volume: 418.75
  Hydrophobic surface: 555.652  Hydrophilic surface: 205.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01901164
IBS-ZINC04844314