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IBS-ZINC02419464

 MMsINC code: MMs01857931
Type: Ionized
Formula: C23H27N2O2+
SMILES:   O1c2c(C(=CC1=O)C[NH+]1CCN(CC1)c1ccccc1)c(cc(C)c2C)C
InChI:   InChI=1/C23H26N2O2/c1-16-13-17(2)22-19(14-21(26)27-23(22)18(16)3)15-24-9-11-25(12-10-24)20-7-5-4-6-8-20/h4-8,13-14H,9-12,15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.481 g/mol  logS: -5.63299  SlogP: 2.31936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158868  Sterimol/B1: 2.5207  Sterimol/B2: 2.72674  Sterimol/B3: 6.30568
  Sterimol/B4: 8.29367  Sterimol/L: 17.3057 
 
 Surface and Volume Properties
  Accessible surface: 631.107  Positive charged surface: 418.238  Negative charged surface: 212.869  Volume: 376.125
  Hydrophobic surface: 546.627  Hydrophilic surface: 84.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01857930
IBS-ZINC02419464