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ENAMINE-ZINC03193405

 MMsINC code: MMs01302043
Type: Neutral
Formula: C22H25FN4O
SMILES:   Fc1ccc(cc1)-c1nn(cc1C(=O)NCCN(CC)CC)-c1ccccc1
InChI:   InChI=1/C22H25FN4O/c1-3-26(4-2)15-14-24-22(28)20-16-27(19-8-6-5-7-9-19)25-21(20)17-10-12-18(23)13-11-17/h5-13,16H,3-4,14-15H2,1-2H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.467 g/mol  logS: -4.92739  SlogP: 3.75  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418791  Sterimol/B1: 2.17067  Sterimol/B2: 4.81595  Sterimol/B3: 5.24932
  Sterimol/B4: 10.3683  Sterimol/L: 17.5256 
 
 Surface and Volume Properties
  Accessible surface: 697.412  Positive charged surface: 422.07  Negative charged surface: 275.342  Volume: 377.75
  Hydrophobic surface: 593.448  Hydrophilic surface: 103.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01302044
ENAMINE-ZINC03193405