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PUBCHEM-ZINC04682682

 MMsINC code: MMs03155896
Type: Neutral
Formula: C20H29FN4O3
SMILES:   Fc1ccc(N2CCN(CC2)C(=O)COCC(=O)NCCN2CCCC2)cc1
InChI:   InChI=1/C20H29FN4O3/c21-17-3-5-18(6-4-17)24-11-13-25(14-12-24)20(27)16-28-15-19(26)22-7-10-23-8-1-2-9-23/h3-6H,1-2,7-16H2,(H,22,26)

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Potential Energy
Epot(MMFF94)=155.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.475 g/mol  logS: -2.58817  SlogP: 0.7029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238494  Sterimol/B1: 2.86298  Sterimol/B2: 3.36769  Sterimol/B3: 4.64826
  Sterimol/B4: 5.71208  Sterimol/L: 24.1319 
 
 Surface and Volume Properties
  Accessible surface: 714.784  Positive charged surface: 530.004  Negative charged surface: 184.779  Volume: 377.875
  Hydrophobic surface: 599.985  Hydrophilic surface: 114.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03155897
PUBCHEM-ZINC04682682