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IBS-ZINC05350094

 MMsINC code: MMs01943511
Type: Neutral
Formula: C18H25N3O3
SMILES:   O(C)c1cc2cc([nH]c2cc1OC)C(=O)N(C)C1CCN(CC1)C
InChI:   InChI=1/C18H25N3O3/c1-20-7-5-13(6-8-20)21(2)18(22)15-9-12-10-16(23-3)17(24-4)11-14(12)19-15/h9-11,13,19H,5-8H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.416 g/mol  logS: -2.41887  SlogP: 2.3513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339384  Sterimol/B1: 3.49339  Sterimol/B2: 3.6421  Sterimol/B3: 4.5835
  Sterimol/B4: 5.03847  Sterimol/L: 18.6462 
 
 Surface and Volume Properties
  Accessible surface: 599.146  Positive charged surface: 486.13  Negative charged surface: 107.542  Volume: 325.375
  Hydrophobic surface: 537.832  Hydrophilic surface: 61.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01943512
IBS-ZINC05350094