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NCID-ZINC04933900

 MMsINC code: MMs02416817
Type: Ionized
Formula: C36H40N2O4+2
SMILES:   O(C)c1ccc(cc1)C([NH+]1CC[NH+](CC1)C(CC(=O)c1ccccc1)c1ccc(OC)
cc1)CC(=O)c1ccccc1
InChI:   InChI=1/C36H38N2O4/c1-41-31-17-13-27(14-18-31)33(25-35(39)29-9-5-3-6-10-29)37-21-23-38(24-22-37)34(28-15-19-32(42-2)20-16-28)26-36(40)30-11-7-4-8-12-30/h3-20,33-34H,21-26H2,1-2H3/p+2/t33-,34-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 564.726 g/mol  logS: -7.08528  SlogP: 4.0066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106666  Sterimol/B1: 2.46572  Sterimol/B2: 3.76819  Sterimol/B3: 4.41226
  Sterimol/B4: 17.9606  Sterimol/L: 20.2039 
 
 Surface and Volume Properties
  Accessible surface: 941.35  Positive charged surface: 638.478  Negative charged surface: 302.872  Volume: 582.5
  Hydrophobic surface: 878.521  Hydrophilic surface: 62.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02416816
NCID-ZINC04933900