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NIH-ZINC06531095

 MMsINC code: MMs02539995
Type: Neutral
Formula: C25H27FN6O2
SMILES:   Fc1ccccc1N1CCN(CC1)Cc1nc2N(C)C(=O)NC(=O)c2n1CCc1ccccc1
InChI:   InChI=1/C25H27FN6O2/c1-29-23-22(24(33)28-25(29)34)32(12-11-18-7-3-2-4-8-18)21(27-23)17-30-13-15-31(16-14-30)20-10-6-5-9-19(20)26/h2-10H,11-17H2,1H3,(H,28,33,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.529 g/mol  logS: -4.49253  SlogP: 3.41947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136278  Sterimol/B1: 2.11952  Sterimol/B2: 4.21109  Sterimol/B3: 4.59771
  Sterimol/B4: 13.3803  Sterimol/L: 16.5702 
 
 Surface and Volume Properties
  Accessible surface: 725.304  Positive charged surface: 476.691  Negative charged surface: 248.613  Volume: 432.875
  Hydrophobic surface: 586.768  Hydrophilic surface: 138.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs02539996
NIH-ZINC06531095