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COMGENEX-ZINC06801693

 MMsINC code: MMs01211068
Type: Neutral
Formula: C21H29FN3O3+
SMILES:   Fc1cc(ccc1)C(=O)N1C(COC12CCCCC2)C(=O)N1CC[NH+](CC1)C
InChI:   InChI=1/C21H28FN3O3/c1-23-10-12-24(13-11-23)20(27)18-15-28-21(8-3-2-4-9-21)25(18)19(26)16-6-5-7-17(22)14-16/h5-7,14,18H,2-4,8-13,15H2,1H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.479 g/mol  logS: -3.6275  SlogP: 0.684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139949  Sterimol/B1: 3.66114  Sterimol/B2: 4.2336  Sterimol/B3: 4.36164
  Sterimol/B4: 5.38409  Sterimol/L: 15.6786 
 
 Surface and Volume Properties
  Accessible surface: 580.853  Positive charged surface: 454.901  Negative charged surface: 125.953  Volume: 378.25
  Hydrophobic surface: 502.22  Hydrophilic surface: 78.633
 
 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


MMs01211069
COMGENEX-ZINC06801693