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NIH-ZINC02972630

 MMsINC code: MMs02525335
Type: Neutral
Formula: C24H25FN4O
SMILES:   Fc1ccccc1N1CCN(CC1)C(CNC(=O)c1ccccc1)c1cccnc1
InChI:   InChI=1/C24H25FN4O/c25-21-10-4-5-11-22(21)28-13-15-29(16-14-28)23(20-9-6-12-26-17-20)18-27-24(30)19-7-2-1-3-8-19/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)=180.008 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: 0.055346  Sterimol/B1: 3.40265  Sterimol/B2: 3.63159  Sterimol/B3: 4.21373
  Sterimol/B4: 7.80693  Sterimol/L: 20.4834 
 
 Surface and Volume Properties
  Accessible surface: 686.16  Positive charged surface: 440.067  Negative charged surface: 246.093  Volume: 395.125
  Hydrophobic surface: 620.42  Hydrophilic surface: 65.74
 
 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


MMs02525336
NIH-ZINC02972630