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ASINEX-ZINC04908945

 MMsINC code: MMs00402793
Type: Neutral
Formula: C20H29N3O3
SMILES:   O=C(C)c1ccc(NC(=O)CN2CCC(NC(=O)C(C)(C)C)CC2)cc1
InChI:   InChI=1/C20H29N3O3/c1-14(24)15-5-7-16(8-6-15)21-18(25)13-23-11-9-17(10-12-23)22-19(26)20(2,3)4/h5-8,17H,9-13H2,1-4H3,(H,21,25)(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.47 g/mol  logS: -3.13475  SlogP: 2.4544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385428  Sterimol/B1: 2.67967  Sterimol/B2: 3.16583  Sterimol/B3: 3.79284
  Sterimol/B4: 6.73777  Sterimol/L: 20.5574 
 
 Surface and Volume Properties
  Accessible surface: 670.227  Positive charged surface: 464.128  Negative charged surface: 206.099  Volume: 365.875
  Hydrophobic surface: 513.734  Hydrophilic surface: 156.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00402794
ASINEX-ZINC04908945