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COMGENEX-ZINC06769790

 MMsINC code: MMs01203139
Type: Neutral
Formula: C22H33N2O3+
SMILES:   O1c2cc(ccc2OC1)CN(C(=O)C1CCCCC1)CC1[NH+](CCC1)CC
InChI:   InChI=1/C22H32N2O3/c1-2-23-12-6-9-19(23)15-24(22(25)18-7-4-3-5-8-18)14-17-10-11-20-21(13-17)27-16-26-20/h10-11,13,18-19H,2-9,12,14-16H2,1H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.517 g/mol  logS: -3.98773  SlogP: 2.6578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156275  Sterimol/B1: 2.08677  Sterimol/B2: 2.47087  Sterimol/B3: 5.77828
  Sterimol/B4: 10.6179  Sterimol/L: 15.3702 
 
 Surface and Volume Properties
  Accessible surface: 640.912  Positive charged surface: 488.429  Negative charged surface: 152.484  Volume: 387
  Hydrophobic surface: 534.062  Hydrophilic surface: 106.85
 
 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


MMs01203140
COMGENEX-ZINC06769790