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PUBCHEM-ZINC05604843

 MMsINC code: MMs03322244
Type: Neutral
Formula: C20H23N3
SMILES:   n1c2c(cccc2)c(NCCN2CCCCC2)c2c1cccc2
InChI:   InChI=1/C20H23N3/c1-6-13-23(14-7-1)15-12-21-20-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)20/h2-5,8-11H,1,6-7,12-15H2,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.425 g/mol  logS: -4.2686  SlogP: 4.2858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889127  Sterimol/B1: 2.46865  Sterimol/B2: 3.35685  Sterimol/B3: 3.84951
  Sterimol/B4: 9.67023  Sterimol/L: 14.5707 
 
 Surface and Volume Properties
  Accessible surface: 568.733  Positive charged surface: 391.873  Negative charged surface: 168.903  Volume: 317.625
  Hydrophobic surface: 525.729  Hydrophilic surface: 43.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03322245
PUBCHEM-ZINC05604843