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IBS-ZINC05188558

 MMsINC code: MMs01928495
Type: Neutral
Formula: C19H26N2O3
SMILES:   O(C)c1cc2c([nH]c(C)c2C(=O)CN2CCCCC2CCO)cc1
InChI:   InChI=1/C19H26N2O3/c1-13-19(16-11-15(24-2)6-7-17(16)20-13)18(23)12-21-9-4-3-5-14(21)8-10-22/h6-7,11,14,20,22H,3-5,8-10,12H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.428 g/mol  logS: -2.99473  SlogP: 2.90452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551275  Sterimol/B1: 2.43203  Sterimol/B2: 3.1619  Sterimol/B3: 3.68808
  Sterimol/B4: 9.48282  Sterimol/L: 15.5219 
 
 Surface and Volume Properties
  Accessible surface: 577.681  Positive charged surface: 415.077  Negative charged surface: 157.922  Volume: 331.625
  Hydrophobic surface: 469.812  Hydrophilic surface: 107.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01928496
IBS-ZINC05188558