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COMGENEX-ZINC06676704

 MMsINC code: MMs01179082
Type: Neutral
Formula: C23H26N3O3+
SMILES:   O1CCOc2c1cc(cc2)C(=O)N(Cc1[nH+]ccn1C)CCCc1ccccc1
InChI:   InChI=1/C23H25N3O3/c1-25-13-11-24-22(25)17-26(12-5-8-18-6-3-2-4-7-18)23(27)19-9-10-20-21(16-19)29-15-14-28-20/h2-4,6-7,9-11,13,16H,5,8,12,14-15,17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.479 g/mol  logS: -3.77932  SlogP: 3.51117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837415  Sterimol/B1: 2.12118  Sterimol/B2: 3.54791  Sterimol/B3: 6.13518
  Sterimol/B4: 6.73927  Sterimol/L: 18.5005 
 
 Surface and Volume Properties
  Accessible surface: 667.542  Positive charged surface: 493.06  Negative charged surface: 174.482  Volume: 393
  Hydrophobic surface: 540.271  Hydrophilic surface: 127.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01179083
COMGENEX-ZINC06676704