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ASINEX-ZINC04538583

MMsINC code: MMs00350287

Type: Ionized
Formula: C24H36N2O5+2
SMILES:   O(C)c1c(OC)cc(cc1OC)C[NH+]1CC[NH+](CC1)Cc1cc(OCC)c(OC)cc1
InChI:   InChI=1/C24H34N2O5/c1-6-31-21-13-18(7-8-20(21)27-2)16-25-9-11-26(12-10-25)17-19-14-22(28-3)24(30-5)23(15-19)29-4/h7-8,13-15H,6,9-12,16-17H2,1-5H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=171.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.561 g/mol  logS: -3.60129  SlogP: 1.1361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107688  Sterimol/B1: 2.10211  Sterimol/B2: 5.36515  Sterimol/B3: 6.39859
  Sterimol/B4: 7.46957  Sterimol/L: 19.9158 
 
 Surface and Volume Properties
  Accessible surface: 790.415  Positive charged surface: 688.728  Negative charged surface: 101.686  Volume: 446.75
  Hydrophobic surface: 699.094  Hydrophilic surface: 91.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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MMs00350286
ASINEX-ZINC04538583