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COMGENEX-ZINC06774713

 MMsINC code: MMs01206797
Type: Neutral
Formula: C20H26N3O3+
SMILES:   O1CCOc2c1cc(cc2)C1[NH+](CCn2c1ccc2)CC(=O)NCCC
InChI:   InChI=1/C20H25N3O3/c1-2-7-21-19(24)14-23-10-9-22-8-3-4-16(22)20(23)15-5-6-17-18(13-15)26-12-11-25-17/h3-6,8,13,20H,2,7,9-12,14H2,1H3,(H,21,24)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -2.58998  SlogP: 1.1353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900711  Sterimol/B1: 3.86763  Sterimol/B2: 4.01522  Sterimol/B3: 5.60311
  Sterimol/B4: 8.26167  Sterimol/L: 15.6892 
 
 Surface and Volume Properties
  Accessible surface: 645.157  Positive charged surface: 483.9  Negative charged surface: 161.258  Volume: 358.125
  Hydrophobic surface: 528.11  Hydrophilic surface: 117.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01206798
COMGENEX-ZINC06774713