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ASINEX-ZINC01348669

 MMsINC code: MMs00242371
Type: Neutral
Formula: C25H31FN6O
SMILES:   Fc1ccc(cc1)C(N1CCN(CC1)C1CCCC1)c1nnnn1Cc1ccc(OC)cc1
InChI:   InChI=1/C25H31FN6O/c1-33-23-12-6-19(7-13-23)18-32-25(27-28-29-32)24(20-8-10-21(26)11-9-20)31-16-14-30(15-17-31)22-4-2-3-5-22/h6-13,22,24H,2-5,14-18H2,1H3/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=122.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.562 g/mol  logS: -3.81655  SlogP: 3.8806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116063  Sterimol/B1: 2.52914  Sterimol/B2: 3.47139  Sterimol/B3: 5.44426
  Sterimol/B4: 14.0446  Sterimol/L: 15.4314 
 
 Surface and Volume Properties
  Accessible surface: 719.993  Positive charged surface: 481.698  Negative charged surface: 205.628  Volume: 436
  Hydrophobic surface: 670.37  Hydrophilic surface: 49.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs00242372
ASINEX-ZINC01348669