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ASINEX-ZINC00893480

MMsINC code: MMs00210650

Type: Ionized
Formula: C23H34N2O4+2
SMILES:   O(CC)c1cc(ccc1OC)C[NH+]1CC[NH+](CC1)Cc1ccc(OC)cc1OC
InChI:   InChI=1/C23H32N2O4/c1-5-29-23-14-18(6-9-21(23)27-3)16-24-10-12-25(13-11-24)17-19-7-8-20(26-2)15-22(19)28-4/h6-9,14-15H,5,10-13,16-17H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=138.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.535 g/mol  logS: -3.55091  SlogP: 1.1275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120891  Sterimol/B1: 2.06235  Sterimol/B2: 4.89329  Sterimol/B3: 5.8404
  Sterimol/B4: 7.50284  Sterimol/L: 19.9951 
 
 Surface and Volume Properties
  Accessible surface: 744.343  Positive charged surface: 625.947  Negative charged surface: 118.396  Volume: 419.625
  Hydrophobic surface: 663.873  Hydrophilic surface: 80.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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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MMs00210649
ASINEX-ZINC00893480