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IBS-ZINC05345869

 MMsINC code: MMs01941559
Type: Ionized
Formula: C23H28N3O2+
SMILES:   O(C)c1cc2c([nH]c(C(=O)NC3CC[NH+](CC3)Cc3ccccc3)c2C)cc1
InChI:   InChI=1/C23H27N3O2/c1-16-20-14-19(28-2)8-9-21(20)25-22(16)23(27)24-18-10-12-26(13-11-18)15-17-6-4-3-5-7-17/h3-9,14,18,25H,10-13,15H2,1-2H3,(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.496 g/mol  logS: -4.37846  SlogP: 2.72862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590212  Sterimol/B1: 2.04062  Sterimol/B2: 3.20049  Sterimol/B3: 5.70944
  Sterimol/B4: 6.98638  Sterimol/L: 21.4812 
 
 Surface and Volume Properties
  Accessible surface: 691.956  Positive charged surface: 484.038  Negative charged surface: 202.527  Volume: 388.625
  Hydrophobic surface: 605.964  Hydrophilic surface: 85.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01941558
IBS-ZINC05345869