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CHEMDIV-ZINC04921173

 MMsINC code: MMs00967802
Type: Ionized
Formula: C24H29N4O2+
SMILES:   o1nc(nc1CCC(=O)NCCC[NH+]1CCc2c(C1)cccc2)-c1ccc(cc1)C
InChI:   InChI=1/C24H28N4O2/c1-18-7-9-20(10-8-18)24-26-23(30-27-24)12-11-22(29)25-14-4-15-28-16-13-19-5-2-3-6-21(19)17-28/h2-3,5-10H,4,11-17H2,1H3,(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -5.77421  SlogP: 2.39146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282809  Sterimol/B1: 3.26123  Sterimol/B2: 3.36741  Sterimol/B3: 4.04576
  Sterimol/B4: 8.25817  Sterimol/L: 22.0391 
 
 Surface and Volume Properties
  Accessible surface: 765.248  Positive charged surface: 513.851  Negative charged surface: 251.397  Volume: 411.5
  Hydrophobic surface: 644.979  Hydrophilic surface: 120.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00967801
CHEMDIV-ZINC04921173