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COMGENEX-ZINC06688516

 MMsINC code: MMs01183484
Type: Neutral
Formula: C25H33N2O3+
SMILES:   O1CCOc2c1cc(cc2)CN(C(=O)C(C)(C)c1ccccc1)CC[NH+]1CCCC1
InChI:   InChI=1/C25H32N2O3/c1-25(2,21-8-4-3-5-9-21)24(28)27(15-14-26-12-6-7-13-26)19-20-10-11-22-23(18-20)30-17-16-29-22/h3-5,8-11,18H,6-7,12-17,19H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.55 g/mol  logS: -4.33341  SlogP: 2.7093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273646  Sterimol/B1: 3.88689  Sterimol/B2: 4.02939  Sterimol/B3: 6.68703
  Sterimol/B4: 8.67147  Sterimol/L: 15.3629 
 
 Surface and Volume Properties
  Accessible surface: 679.699  Positive charged surface: 508.074  Negative charged surface: 171.626  Volume: 425.875
  Hydrophobic surface: 586.827  Hydrophilic surface: 92.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01183485
COMGENEX-ZINC06688516