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CHEMDIV-ZINC06781455

 MMsINC code: MMs01021807
Type: Ionized
Formula: C20H24FN4O3+
SMILES:   Fc1ccc(cc1)CNC(=O)C(=O)NCC([NH+]1CCOCC1)c1cccnc1
InChI:   InChI=1/C20H23FN4O3/c21-17-5-3-15(4-6-17)12-23-19(26)20(27)24-14-18(16-2-1-7-22-13-16)25-8-10-28-11-9-25/h1-7,13,18H,8-12,14H2,(H,23,26)(H,24,27)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.435 g/mol  logS: -2.6733  SlogP: -0.0286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748282  Sterimol/B1: 3.02678  Sterimol/B2: 3.11219  Sterimol/B3: 4.72412
  Sterimol/B4: 9.29518  Sterimol/L: 17.9995 
 
 Surface and Volume Properties
  Accessible surface: 660.37  Positive charged surface: 462.722  Negative charged surface: 197.648  Volume: 369.25
  Hydrophobic surface: 521.471  Hydrophilic surface: 138.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01021806
CHEMDIV-ZINC06781455