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IBS-ZINC05165015

 MMsINC code: MMs01927338
Type: Neutral
Formula: C18H24N2O3
SMILES:   O1CCOC12CCN(CC2)CC(O)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C18H24N2O3/c1-13-17(14-4-2-3-5-15(14)19-13)16(21)12-20-8-6-18(7-9-20)22-10-11-23-18/h2-5,16,19,21H,6-12H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.401 g/mol  logS: -2.69954  SlogP: 2.44412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520832  Sterimol/B1: 2.04232  Sterimol/B2: 3.33649  Sterimol/B3: 3.61336
  Sterimol/B4: 8.46372  Sterimol/L: 16.4594 
 
 Surface and Volume Properties
  Accessible surface: 563.16  Positive charged surface: 401.959  Negative charged surface: 156.572  Volume: 311
  Hydrophobic surface: 487.53  Hydrophilic surface: 75.63
 
 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


MMs01927339
IBS-ZINC05165015