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PUBCHEM-ZINC05161530

 MMsINC code: MMs03216973
Type: Neutral
Formula: C24H28N3O+
SMILES:   O(C)c1cc2c3c4c(ccc3n(c2cc1)C)cc[n+](c4)CCN1CCCCC1
InChI:   InChI=1/C24H28N3O/c1-25-22-9-7-19(28-2)16-20(22)24-21-17-27(13-10-18(21)6-8-23(24)25)15-14-26-11-4-3-5-12-26/h6-10,13,16-17H,3-5,11-12,14-15H2,1-2H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.508 g/mol  logS: -4.60725  SlogP: 4.8923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395393  Sterimol/B1: 2.92621  Sterimol/B2: 3.70227  Sterimol/B3: 5.55172
  Sterimol/B4: 8.46859  Sterimol/L: 17.0054 
 
 Surface and Volume Properties
  Accessible surface: 665.207  Positive charged surface: 500.934  Negative charged surface: 141.366  Volume: 388.75
  Hydrophobic surface: 626.578  Hydrophilic surface: 38.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs03216974
PUBCHEM-ZINC05161530