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IBS-ZINC02293831

 MMsINC code: MMs01825682
Type: Neutral
Formula: C23H27N3O3
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)CC(O)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C23H27N3O3/c1-16-23(18-4-2-3-5-19(18)24-16)20(27)14-26-10-8-25(9-11-26)13-17-6-7-21-22(12-17)29-15-28-21/h2-7,12,20,24,27H,8-11,13-15H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -3.42681  SlogP: 3.41812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049654  Sterimol/B1: 2.39102  Sterimol/B2: 3.70741  Sterimol/B3: 3.84715
  Sterimol/B4: 8.53545  Sterimol/L: 19.2188 
 
 Surface and Volume Properties
  Accessible surface: 677.431  Positive charged surface: 465.967  Negative charged surface: 206.745  Volume: 384.375
  Hydrophobic surface: 554.162  Hydrophilic surface: 123.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01825683
IBS-ZINC02293831