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PEAKDALE-ZINC04228439

 MMsINC code: MMs02615677
Type: Ionized
Formula: C23H28N5O+
SMILES:   O1CC[NH+](CC1)CCCNc1nc(nc(c1)-c1cc(cnc1)-c1ccccc1)C
InChI:   InChI=1/C23H27N5O/c1-18-26-22(21-14-20(16-24-17-21)19-6-3-2-4-7-19)15-23(27-18)25-8-5-9-28-10-12-29-13-11-28/h2-4,6-7,14-17H,5,8-13H2,1H3,(H,25,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.511 g/mol  logS: -4.31792  SlogP: 2.23112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253995  Sterimol/B1: 2.02573  Sterimol/B2: 3.14184  Sterimol/B3: 4.04708
  Sterimol/B4: 8.88776  Sterimol/L: 22.4463 
 
 Surface and Volume Properties
  Accessible surface: 729.271  Positive charged surface: 545.449  Negative charged surface: 174.855  Volume: 403.375
  Hydrophobic surface: 609.202  Hydrophilic surface: 120.069
 
 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:


MMs02615676
PEAKDALE-ZINC04228439