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CHEMDIV-ZINC06737420

 MMsINC code: MMs01005649
Type: Neutral
Formula: C24H27FN4O
SMILES:   Fc1ccc(-n2ncc(C(=O)Nc3c(cc(cc3C)C)C)c2C2CCNCC2)cc1
InChI:   InChI=1/C24H27FN4O/c1-15-12-16(2)22(17(3)13-15)28-24(30)21-14-27-29(20-6-4-19(25)5-7-20)23(21)18-8-10-26-11-9-18/h4-7,12-14,18,26H,8-11H2,1-3H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.505 g/mol  logS: -4.98045  SlogP: 4.65596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908443  Sterimol/B1: 4.22793  Sterimol/B2: 4.62102  Sterimol/B3: 4.89562
  Sterimol/B4: 5.61589  Sterimol/L: 18.8884 
 
 Surface and Volume Properties
  Accessible surface: 668.312  Positive charged surface: 437.941  Negative charged surface: 230.371  Volume: 397.375
  Hydrophobic surface: 614.5  Hydrophilic surface: 53.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs01005650
CHEMDIV-ZINC06737420