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IBS-ZINC06664244

 MMsINC code: MMs01963535
Type: Neutral
Formula: C21H23N3O3
SMILES:   O1CCN(CC1)CCOc1cc(O)c(cc1)-c1n[nH]cc1-c1ccccc1
InChI:   InChI=1/C21H23N3O3/c25-20-14-17(27-13-10-24-8-11-26-12-9-24)6-7-18(20)21-19(15-22-23-21)16-4-2-1-3-5-16/h1-7,14-15,25H,8-13H2,(H,22,23)

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Potential Energy
Epot(MMFF94)=117.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -4.52028  SlogP: 3.1603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687043  Sterimol/B1: 2.55648  Sterimol/B2: 3.38632  Sterimol/B3: 4.49022
  Sterimol/B4: 8.42049  Sterimol/L: 17.4313 
 
 Surface and Volume Properties
  Accessible surface: 637.703  Positive charged surface: 459.046  Negative charged surface: 178.657  Volume: 355.75
  Hydrophobic surface: 497.08  Hydrophilic surface: 140.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01963536
IBS-ZINC06664244