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COMGENEX-ZINC06833427

 MMsINC code: MMs01212742
Type: Neutral
Formula: C20H29FN3O3+
SMILES:   Fc1cc(ccc1)C(=O)N1C(COC12CCCCC2)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C20H28FN3O3/c1-23(2)12-11-22-18(25)17-14-27-20(9-4-3-5-10-20)24(17)19(26)15-7-6-8-16(21)13-15/h6-8,13,17H,3-5,9-12,14H2,1-2H3,(H,22,25)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.468 g/mol  logS: -3.58465  SlogP: 0.5878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140707  Sterimol/B1: 2.36029  Sterimol/B2: 4.01537  Sterimol/B3: 4.31738
  Sterimol/B4: 9.08061  Sterimol/L: 16.1106 
 
 Surface and Volume Properties
  Accessible surface: 627.477  Positive charged surface: 487.971  Negative charged surface: 139.506  Volume: 371
  Hydrophobic surface: 525.399  Hydrophilic surface: 102.078
 
 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


MMs01212743
COMGENEX-ZINC06833427