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COMGENEX-ZINC06871179

 MMsINC code: MMs01218623
Type: Neutral
Formula: C24H32FN2O3+
SMILES:   Fc1cc(ccc1)C[NH+]1CCc2c(cc(OC)c(OC)c2)C1CNC(=O)CC(C)C
InChI:   InChI=1/C24H31FN2O3/c1-16(2)10-24(28)26-14-21-20-13-23(30-4)22(29-3)12-18(20)8-9-27(21)15-17-6-5-7-19(25)11-17/h5-7,11-13,16,21H,8-10,14-15H2,1-4H3,(H,26,28)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.529 g/mol  logS: -4.99159  SlogP: 3.04937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297928  Sterimol/B1: 2.19766  Sterimol/B2: 4.61593  Sterimol/B3: 5.57939
  Sterimol/B4: 12.0658  Sterimol/L: 16.2306 
 
 Surface and Volume Properties
  Accessible surface: 714.301  Positive charged surface: 532.907  Negative charged surface: 181.394  Volume: 420.375
  Hydrophobic surface: 635.878  Hydrophilic surface: 78.423
 
 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


MMs01218624
COMGENEX-ZINC06871179