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ASINEX-ZINC00792515

 MMsINC code: MMs00165332
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C(N1CCC(CC1)C(=O)NCc1cccnc1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H29N3O2/c1-23(2,3)20-8-6-19(7-9-20)22(28)26-13-10-18(11-14-26)21(27)25-16-17-5-4-12-24-15-17/h4-9,12,15,18H,10-11,13-14,16H2,1-3H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -4.43579  SlogP: 3.8141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566199  Sterimol/B1: 2.41259  Sterimol/B2: 3.5794  Sterimol/B3: 4.82235
  Sterimol/B4: 8.47774  Sterimol/L: 18.365 
 
 Surface and Volume Properties
  Accessible surface: 685.379  Positive charged surface: 481.287  Negative charged surface: 204.091  Volume: 387.125
  Hydrophobic surface: 541.939  Hydrophilic surface: 143.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.