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PUBCHEM-ZINC05840757

 MMsINC code: MMs03410642
Type: Neutral
Formula: C21H28N2O
SMILES:   O1C2=CC(N(CC)CC)C=CC2=Cc2c1cc(N(CC)CC)cc2
InChI:   InChI=1/C21H28N2O/c1-5-22(6-2)18-11-9-16-13-17-10-12-19(23(7-3)8-4)15-21(17)24-20(16)14-18/h9-15,18H,5-8H2,1-4H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -4.75345  SlogP: 4.4727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725748  Sterimol/B1: 3.52046  Sterimol/B2: 4.18565  Sterimol/B3: 4.27429
  Sterimol/B4: 6.20451  Sterimol/L: 16.663 
 
 Surface and Volume Properties
  Accessible surface: 611.477  Positive charged surface: 427.172  Negative charged surface: 180.274  Volume: 348.25
  Hydrophobic surface: 491.706  Hydrophilic surface: 119.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs03410643
PUBCHEM-ZINC05840757