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PUBCHEM-ZINC06066219

 MMsINC code: MMs03519368
Type: Neutral
Formula: C22H27N4O2+
SMILES:   O1CCN(CC1)CCc1[n+](c2c([nH]1)cc(NC(=O)c1cc(ccc1)C)cc2)C
InChI:   InChI=1/C22H26N4O2/c1-16-4-3-5-17(14-16)22(27)23-18-6-7-20-19(15-18)24-21(25(20)2)8-9-26-10-12-28-13-11-26/h3-7,14-15H,8-13H2,1-2H3,(H,23,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -4.17433  SlogP: 2.78699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282536  Sterimol/B1: 2.21333  Sterimol/B2: 3.17916  Sterimol/B3: 3.90452
  Sterimol/B4: 8.69004  Sterimol/L: 20.4336 
 
 Surface and Volume Properties
  Accessible surface: 688.845  Positive charged surface: 508.392  Negative charged surface: 180.452  Volume: 375.875
  Hydrophobic surface: 573.477  Hydrophilic surface: 115.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs03519369
PUBCHEM-ZINC06066219