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CHEMBRIDGE-ZINC04703461

 MMsINC code: MMs00778846
Type: Neutral
Formula: C22H31N3O
SMILES:   OCCN1CCN(CC1)C1CCN(CC1)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C22H31N3O/c26-17-16-23-12-14-25(15-13-23)21-8-10-24(11-9-21)18-20-6-3-5-19-4-1-2-7-22(19)20/h1-7,21,26H,8-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.51 g/mol  logS: -3.42867  SlogP: 2.6805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926006  Sterimol/B1: 2.43017  Sterimol/B2: 2.81871  Sterimol/B3: 5.18841
  Sterimol/B4: 7.20857  Sterimol/L: 18.0438 
 
 Surface and Volume Properties
  Accessible surface: 637.919  Positive charged surface: 497.639  Negative charged surface: 132.32  Volume: 371.875
  Hydrophobic surface: 577.775  Hydrophilic surface: 60.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00778847
CHEMBRIDGE-ZINC04703461