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ENAMINE-ZINC02655316

 MMsINC code: MMs01278418
Type: Neutral
Formula: C20H26N2O3
SMILES:   o1nc(C)c(COc2cc(ccc2)C(=O)NC2CCCCC2C)c1C
InChI:   InChI=1/C20H26N2O3/c1-13-7-4-5-10-19(13)21-20(23)16-8-6-9-17(11-16)24-12-18-14(2)22-25-15(18)3/h6,8-9,11,13,19H,4-5,7,10,12H2,1-3H3,(H,21,23)/t13-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.439 g/mol  logS: -4.29533  SlogP: 4.44534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609958  Sterimol/B1: 2.39918  Sterimol/B2: 4.08269  Sterimol/B3: 4.60568
  Sterimol/B4: 6.94639  Sterimol/L: 18.5252 
 
 Surface and Volume Properties
  Accessible surface: 633.987  Positive charged surface: 401.955  Negative charged surface: 232.031  Volume: 344.75
  Hydrophobic surface: 549.122  Hydrophilic surface: 84.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.