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ASINEX-ZINC02846887

 MMsINC code: MMs00279232
Type: Neutral
Formula: C16H23N3O3
SMILES:   O1CCN(CC1)CCNC(=O)C(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C16H23N3O3/c1-12-3-4-14(11-13(12)2)18-16(21)15(20)17-5-6-19-7-9-22-10-8-19/h3-4,11H,5-10H2,1-2H3,(H,17,20)(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.378 g/mol  logS: -2.89675  SlogP: 0.69034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283522  Sterimol/B1: 3.27375  Sterimol/B2: 3.92729  Sterimol/B3: 3.93556
  Sterimol/B4: 4.72732  Sterimol/L: 19.2347 
 
 Surface and Volume Properties
  Accessible surface: 597.339  Positive charged surface: 438.101  Negative charged surface: 159.238  Volume: 301.375
  Hydrophobic surface: 481.411  Hydrophilic surface: 115.928
 
 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


MMs00279233
ASINEX-ZINC02846887