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PEAKDALE-ZINC01738015

 MMsINC code: MMs02614303
Type: Ionized
Formula: C23H28N5O3+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)c1ccc(nc1)-c1cn(nc1)-c1ccc(OC)cc1
InChI:   InChI=1/C23H27N5O3/c1-30-21-6-4-20(5-7-21)28-17-19(16-26-28)22-8-3-18(15-25-22)23(29)24-9-2-10-27-11-13-31-14-12-27/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)=99.9912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.509 g/mol  logS: -3.23909  SlogP: 0.9779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281814  Sterimol/B1: 2.0916  Sterimol/B2: 4.08707  Sterimol/B3: 4.97178
  Sterimol/B4: 8.67951  Sterimol/L: 24.5466 
 
 Surface and Volume Properties
  Accessible surface: 761.352  Positive charged surface: 567.241  Negative charged surface: 194.111  Volume: 416.625
  Hydrophobic surface: 622.869  Hydrophilic surface: 138.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs02614302
PEAKDALE-ZINC01738015