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ASINEX-ZINC04749448

 MMsINC code: MMs00369270
Type: Neutral
Formula: C18H27N3O3
SMILES:   O(C(=O)c1cc(NC(=O)C(C)(C)C)c(N2CCN(CC2)C)cc1)C
InChI:   InChI=1/C18H27N3O3/c1-18(2,3)17(23)19-14-12-13(16(22)24-5)6-7-15(14)21-10-8-20(4)9-11-21/h6-7,12H,8-11H2,1-5H3,(H,19,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.432 g/mol  logS: -2.55551  SlogP: 2.2096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984521  Sterimol/B1: 2.48642  Sterimol/B2: 3.01201  Sterimol/B3: 4.18239
  Sterimol/B4: 10.1861  Sterimol/L: 15.696 
 
 Surface and Volume Properties
  Accessible surface: 610.365  Positive charged surface: 478.121  Negative charged surface: 132.244  Volume: 336.375
  Hydrophobic surface: 490.333  Hydrophilic surface: 120.032
 
 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


MMs00369271
ASINEX-ZINC04749448