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PUBCHEM-ZINC00282530

 MMsINC code: MMs02650168
Type: Neutral
Formula: C20H26N2O
SMILES:   O(C)c1ccc(CN2CCN(CC2)c2ccccc2)c(C)c1C
InChI:   InChI=1/C20H26N2O/c1-16-17(2)20(23-3)10-9-18(16)15-21-11-13-22(14-12-21)19-7-5-4-6-8-19/h4-10H,11-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.441 g/mol  logS: -3.81169  SlogP: 3.90064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113756  Sterimol/B1: 2.31826  Sterimol/B2: 3.87237  Sterimol/B3: 4.72412
  Sterimol/B4: 6.96513  Sterimol/L: 17.1019 
 
 Surface and Volume Properties
  Accessible surface: 582.15  Positive charged surface: 426.636  Negative charged surface: 155.514  Volume: 330.875
  Hydrophobic surface: 560.18  Hydrophilic surface: 21.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02650169
PUBCHEM-ZINC00282530