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ASINEX-ZINC04856546

 MMsINC code: MMs00385287
Type: Neutral
Formula: C23H29FN6O
SMILES:   Fc1ccc(N2CCN(CC2)C(C(C)C)c2nnnn2Cc2ccc(OC)cc2)cc1
InChI:   InChI=1/C23H29FN6O/c1-17(2)22(29-14-12-28(13-15-29)20-8-6-19(24)7-9-20)23-25-26-27-30(23)16-18-4-10-21(31-3)11-5-18/h4-11,17,22H,12-16H2,1-3H3/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.524 g/mol  logS: -3.64734  SlogP: 3.7503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749489  Sterimol/B1: 3.48865  Sterimol/B2: 3.99026  Sterimol/B3: 4.91116
  Sterimol/B4: 6.68249  Sterimol/L: 20.9964 
 
 Surface and Volume Properties
  Accessible surface: 676.547  Positive charged surface: 426.136  Negative charged surface: 217.348  Volume: 412
  Hydrophobic surface: 590.006  Hydrophilic surface: 86.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00385288
ASINEX-ZINC04856546