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ASINEX-ZINC04477765

 MMsINC code: MMs00340166
Type: Neutral
Formula: C20H32N2O2
SMILES:   O(CC(=O)NC1CC(NC(C1)(C)C)(C)C)c1cc(cc(C)c1C)C
InChI:   InChI=1/C20H32N2O2/c1-13-8-14(2)15(3)17(9-13)24-12-18(23)21-16-10-19(4,5)22-20(6,7)11-16/h8-9,16,22H,10-12H2,1-7H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.488 g/mol  logS: -4.3443  SlogP: 3.41606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659447  Sterimol/B1: 2.10591  Sterimol/B2: 3.6207  Sterimol/B3: 5.19522
  Sterimol/B4: 7.49077  Sterimol/L: 17.727 
 
 Surface and Volume Properties
  Accessible surface: 644.388  Positive charged surface: 447.392  Negative charged surface: 196.996  Volume: 357.125
  Hydrophobic surface: 524.569  Hydrophilic surface: 119.819
 
 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


MMs00340167
ASINEX-ZINC04477765