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COMGENEX-ZINC04570612

 MMsINC code: MMs01147120
Type: Neutral
Formula: C22H25FN4O3
SMILES:   Fc1ccc(-n2nc(cc2C(=O)NCCN(C)C)-c2ccc(OC)cc2OC)cc1
InChI:   InChI=1/C22H25FN4O3/c1-26(2)12-11-24-22(28)20-14-19(18-10-9-17(29-3)13-21(18)30-4)25-27(20)16-7-5-15(23)6-8-16/h5-10,13-14H,11-12H2,1-4H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.465 g/mol  logS: -4.52665  SlogP: 2.987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262048  Sterimol/B1: 2.31361  Sterimol/B2: 4.04191  Sterimol/B3: 4.80849
  Sterimol/B4: 10.1014  Sterimol/L: 17.8178 
 
 Surface and Volume Properties
  Accessible surface: 722.886  Positive charged surface: 531.982  Negative charged surface: 190.904  Volume: 395.375
  Hydrophobic surface: 657.59  Hydrophilic surface: 65.296
 
 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


MMs01147121
COMGENEX-ZINC04570612