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IFLAB-ZINC04193653

 MMsINC code: MMs02027635
Type: Neutral
Formula: C24H28N4OS
SMILES:   s1c(NC(=O)c2ccccc2)c(cc1CC)C(N1CCN(CC1)C)c1ccncc1
InChI:   InChI=1/C24H28N4OS/c1-3-20-17-21(24(30-20)26-23(29)19-7-5-4-6-8-19)22(18-9-11-25-12-10-18)28-15-13-27(2)14-16-28/h4-12,17,22H,3,13-16H2,1-2H3,(H,26,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.581 g/mol  logS: -4.26298  SlogP: 4.39007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21908  Sterimol/B1: 2.40361  Sterimol/B2: 5.23875  Sterimol/B3: 5.27945
  Sterimol/B4: 9.8877  Sterimol/L: 17.0432 
 
 Surface and Volume Properties
  Accessible surface: 697.177  Positive charged surface: 509.212  Negative charged surface: 187.964  Volume: 417.5
  Hydrophobic surface: 626.063  Hydrophilic surface: 71.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02027636
IFLAB-ZINC04193653