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PEAKDALE-ZINC01740116

 MMsINC code: MMs02614746
Type: Ionized
Formula: C24H25N4O3+
SMILES:   o1c2c(cc1-c1c3nc(ccc3cnc1)C(=O)NCCC[NH+]1CCOCC1)cccc2
InChI:   InChI=1/C24H24N4O3/c29-24(26-8-3-9-28-10-12-30-13-11-28)20-7-6-18-15-25-16-19(23(18)27-20)22-14-17-4-1-2-5-21(17)31-22/h1-2,4-7,14-16H,3,8-13H2,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.489 g/mol  logS: -5.22159  SlogP: 2.078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791373  Sterimol/B1: 2.55505  Sterimol/B2: 3.34876  Sterimol/B3: 4.70092
  Sterimol/B4: 11.5282  Sterimol/L: 17.7822 
 
 Surface and Volume Properties
  Accessible surface: 693.589  Positive charged surface: 497.948  Negative charged surface: 185.639  Volume: 404.75
  Hydrophobic surface: 577.923  Hydrophilic surface: 115.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02614745
PEAKDALE-ZINC01740116