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COMGENEX-ZINC06682822

 MMsINC code: MMs01180971
Type: Neutral
Formula: C26H33N2O3+
SMILES:   O1CCOc2c1cc(cc2)CN(C(=O)C1CCc2c(C1)cccc2)CC[NH+]1CCCC1
InChI:   InChI=1/C26H32N2O3/c29-26(23-9-8-21-5-1-2-6-22(21)18-23)28(14-13-27-11-3-4-12-27)19-20-7-10-24-25(17-20)31-16-15-30-24/h1-2,5-7,10,17,23H,3-4,8-9,11-16,18-19H2/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.561 g/mol  logS: -4.38544  SlogP: 2.53654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116701  Sterimol/B1: 3.79623  Sterimol/B2: 4.38711  Sterimol/B3: 5.64995
  Sterimol/B4: 5.81387  Sterimol/L: 18.5852 
 
 Surface and Volume Properties
  Accessible surface: 716.5  Positive charged surface: 530.409  Negative charged surface: 186.092  Volume: 432
  Hydrophobic surface: 642.942  Hydrophilic surface: 73.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01180972
COMGENEX-ZINC06682822