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COMGENEX-ZINC04590909

 MMsINC code: MMs01150621
Type: Neutral
Formula: C21H26FN5O2
SMILES:   Fc1ccc(cc1)CN(C(=O)c1nccnc1)CCC(=O)NCCN1CCCC1
InChI:   InChI=1/C21H26FN5O2/c22-18-5-3-17(4-6-18)16-27(21(29)19-15-23-8-9-24-19)13-7-20(28)25-10-14-26-11-1-2-12-26/h3-6,8-9,15H,1-2,7,10-14,16H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.47 g/mol  logS: -1.6293  SlogP: 2.1266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053395  Sterimol/B1: 3.33468  Sterimol/B2: 4.10806  Sterimol/B3: 4.35737
  Sterimol/B4: 7.3804  Sterimol/L: 19.7382 
 
 Surface and Volume Properties
  Accessible surface: 687.183  Positive charged surface: 506.459  Negative charged surface: 180.724  Volume: 383.125
  Hydrophobic surface: 593.023  Hydrophilic surface: 94.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01150622
COMGENEX-ZINC04590909