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ASINEX-ZINC01361526

 MMsINC code: MMs00246616
Type: Neutral
Formula: C20H26N4O2
SMILES:   O=C1N(CCC1)c1ccc(cc1)CNC(=O)c1n(nc(c1)C(C)(C)C)C
InChI:   InChI=1/C20H26N4O2/c1-20(2,3)17-12-16(23(4)22-17)19(26)21-13-14-7-9-15(10-8-14)24-11-5-6-18(24)25/h7-10,12H,5-6,11,13H2,1-4H3,(H,21,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.454 g/mol  logS: -3.02921  SlogP: 3.4  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577576  Sterimol/B1: 2.67439  Sterimol/B2: 2.70937  Sterimol/B3: 5.00979
  Sterimol/B4: 7.70566  Sterimol/L: 17.9391 
 
 Surface and Volume Properties
  Accessible surface: 659.63  Positive charged surface: 461.015  Negative charged surface: 198.615  Volume: 356.75
  Hydrophobic surface: 513.473  Hydrophilic surface: 146.157
 
 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.