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NCID-ZINC01593472

 MMsINC code: MMs02247834
Type: Ionized
Formula: C25H26NO2+
SMILES:   O(C(=O)C)C1c2c(CCC1[NH+]1CCc3c(C1)cccc3)ccc1c2cccc1
InChI:   InChI=1/C25H25NO2/c1-17(27)28-25-23(26-15-14-18-6-2-3-8-21(18)16-26)13-12-20-11-10-19-7-4-5-9-22(19)24(20)25/h2-11,23,25H,12-16H2,1H3/p+1/t23-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.488 g/mol  logS: -5.86276  SlogP: 3.76184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182414  Sterimol/B1: 2.23233  Sterimol/B2: 2.43496  Sterimol/B3: 7.79423
  Sterimol/B4: 8.19701  Sterimol/L: 16.7418 
 
 Surface and Volume Properties
  Accessible surface: 626.481  Positive charged surface: 391.945  Negative charged surface: 224.814  Volume: 381.5
  Hydrophobic surface: 604.785  Hydrophilic surface: 21.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02247833
NCID-ZINC01593472