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IBS-ZINC02290727

 MMsINC code: MMs01824950
Type: Neutral
Formula: C25H27FN6O2
SMILES:   Fc1ccccc1CCn1c2nc3c(nc2c(C(=O)NCCN2CCOCC2)c1N)cccc3
InChI:   InChI=1/C25H27FN6O2/c26-18-6-2-1-5-17(18)9-11-32-23(27)21(25(33)28-10-12-31-13-15-34-16-14-31)22-24(32)30-20-8-4-3-7-19(20)29-22/h1-8H,9-16,27H2,(H,28,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.529 g/mol  logS: -5.0384  SlogP: 2.87687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433621  Sterimol/B1: 2.76038  Sterimol/B2: 4.46426  Sterimol/B3: 5.32023
  Sterimol/B4: 10.6559  Sterimol/L: 20.2245 
 
 Surface and Volume Properties
  Accessible surface: 777.895  Positive charged surface: 525.133  Negative charged surface: 252.762  Volume: 435.375
  Hydrophobic surface: 643.997  Hydrophilic surface: 133.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs01824951
IBS-ZINC02290727