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PEAKDALE-ZINC01740262

 MMsINC code: MMs02614781
Type: Neutral
Formula: C25H31ClFN5
SMILES:   Clc1cc(F)ccc1Cn1c2c(nc(nc2N2CCCCCC2)N2CCCCCC2)cc1
InChI:   InChI=1/C25H31ClFN5/c26-21-17-20(27)10-9-19(21)18-32-16-11-22-23(32)24(30-12-5-1-2-6-13-30)29-25(28-22)31-14-7-3-4-8-15-31/h9-11,16-17H,1-8,12-15,18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.009 g/mol  logS: -5.91728  SlogP: 6.2993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870235  Sterimol/B1: 2.45841  Sterimol/B2: 3.63356  Sterimol/B3: 6.09849
  Sterimol/B4: 8.59039  Sterimol/L: 18.23 
 
 Surface and Volume Properties
  Accessible surface: 702.543  Positive charged surface: 459.727  Negative charged surface: 242.816  Volume: 435
  Hydrophobic surface: 652.764  Hydrophilic surface: 49.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.