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IBS-ZINC02284587

 MMsINC code: MMs01823598
Type: Neutral
Formula: C20H27N3O
SMILES:   O=C(N1CCc2[nH]c3c(c2C1)cccc3)CN1CC(CC(C1)C)C
InChI:   InChI=1/C20H27N3O/c1-14-9-15(2)11-22(10-14)13-20(24)23-8-7-19-17(12-23)16-5-3-4-6-18(16)21-19/h3-6,14-15,21H,7-13H2,1-2H3/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.456 g/mol  logS: -3.10729  SlogP: 3.29687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495003  Sterimol/B1: 2.21636  Sterimol/B2: 3.47024  Sterimol/B3: 4.09193
  Sterimol/B4: 7.27059  Sterimol/L: 17.9293 
 
 Surface and Volume Properties
  Accessible surface: 600.74  Positive charged surface: 443.215  Negative charged surface: 152.354  Volume: 333.75
  Hydrophobic surface: 499.593  Hydrophilic surface: 101.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01823599
IBS-ZINC02284587