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NIH-ZINC02972563

 MMsINC code: MMs02525323
Type: Neutral
Formula: C24H25FN4O
SMILES:   Fc1ccc(N2CCN(CC2)C(CNC(=O)c2ccccc2)c2cccnc2)cc1
InChI:   InChI=1/C24H25FN4O/c25-21-8-10-22(11-9-21)28-13-15-29(16-14-28)23(20-7-4-12-26-17-20)18-27-24(30)19-5-2-1-3-6-19/h1-12,17,23H,13-16,18H2,(H,27,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.489 g/mol  logS: -4.10423  SlogP: 3.6095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370079  Sterimol/B1: 2.85206  Sterimol/B2: 3.38444  Sterimol/B3: 3.91373
  Sterimol/B4: 7.81613  Sterimol/L: 20.7637 
 
 Surface and Volume Properties
  Accessible surface: 678.175  Positive charged surface: 428.897  Negative charged surface: 249.278  Volume: 395.25
  Hydrophobic surface: 610.427  Hydrophilic surface: 67.748
 
 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


MMs02525324
NIH-ZINC02972563