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COMGENEX-ZINC04827301

 MMsINC code: MMs01163875
Type: Neutral
Formula: C21H25FN4O
SMILES:   Fc1ccc(N2C(=Nc3c(cccc3)C2=O)C(NCCN(C)C)CC)cc1
InChI:   InChI=1/C21H25FN4O/c1-4-18(23-13-14-25(2)3)20-24-19-8-6-5-7-17(19)21(27)26(20)16-11-9-15(22)10-12-16/h5-12,18,23H,4,13-14H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.456 g/mol  logS: -4.39811  SlogP: 3.4459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.328559  Sterimol/B1: 2.3767  Sterimol/B2: 4.23857  Sterimol/B3: 7.45881
  Sterimol/B4: 9.81758  Sterimol/L: 13.2652 
 
 Surface and Volume Properties
  Accessible surface: 631.938  Positive charged surface: 426.881  Negative charged surface: 205.056  Volume: 363.875
  Hydrophobic surface: 567.424  Hydrophilic surface: 64.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01163876
COMGENEX-ZINC04827301