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PEAKDALE-ZINC01738085

 MMsINC code: MMs02614317
Type: Ionized
Formula: C23H28N5O2+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)c1ccc(nc1)-c1cn(nc1)-c1ccc(cc1)C
InChI:   InChI=1/C23H27N5O2/c1-18-3-6-21(7-4-18)28-17-20(16-26-28)22-8-5-19(15-25-22)23(29)24-9-2-10-27-11-13-30-14-12-27/h3-8,15-17H,2,9-14H2,1H3,(H,24,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.51 g/mol  logS: -3.66263  SlogP: 1.27772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290119  Sterimol/B1: 2.21894  Sterimol/B2: 4.2264  Sterimol/B3: 4.8158
  Sterimol/B4: 7.75851  Sterimol/L: 24.4337 
 
 Surface and Volume Properties
  Accessible surface: 743.353  Positive charged surface: 530.568  Negative charged surface: 212.785  Volume: 410
  Hydrophobic surface: 614.901  Hydrophilic surface: 128.452
 
 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:


MMs02614316
PEAKDALE-ZINC01738085