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PUBCHEM-ZINC02972626

 MMsINC code: MMs02970142
Type: Neutral
Formula: C21H27FN4O
SMILES:   Fc1ccccc1N1CCN(CC1)C(CNC(=O)C(C)C)c1cccnc1
InChI:   InChI=1/C21H27FN4O/c1-16(2)21(27)24-15-20(17-6-5-9-23-14-17)26-12-10-25(11-13-26)19-8-4-3-7-18(19)22/h3-9,14,16,20H,10-13,15H2,1-2H3,(H,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.472 g/mol  logS: -2.74723  SlogP: 2.9517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610796  Sterimol/B1: 2.44156  Sterimol/B2: 3.63978  Sterimol/B3: 4.30776
  Sterimol/B4: 9.22141  Sterimol/L: 18.5953 
 
 Surface and Volume Properties
  Accessible surface: 650.625  Positive charged surface: 452.585  Negative charged surface: 198.039  Volume: 370.375
  Hydrophobic surface: 554.011  Hydrophilic surface: 96.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs02970143
PUBCHEM-ZINC02972626