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PUBCHEM-ZINC01852225

MMsINC code: MMs02826266

Type: Neutral
Formula: C22H26N2O
SMILES:   OC(CN1CCCCC1)c1c2c(n(C)c1-c1ccccc1)cccc2
InChI:   InChI=1/C22H26N2O/c1-23-19-13-7-6-12-18(19)21(22(23)17-10-4-2-5-11-17)20(25)16-24-14-8-3-9-15-24/h2,4-7,10-13,20,25H,3,8-9,14-16H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.1513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.463 g/mol  logS: -4.38703  SlogP: 4.8193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660795  Sterimol/B1: 2.61216  Sterimol/B2: 4.48637  Sterimol/B3: 6.04101
  Sterimol/B4: 7.50849  Sterimol/L: 14.6085 
 
 Surface and Volume Properties
  Accessible surface: 586.25  Positive charged surface: 388.981  Negative charged surface: 192.798  Volume: 347.125
  Hydrophobic surface: 547.848  Hydrophilic surface: 38.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02826267
PUBCHEM-ZINC01852225