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ANALYTICONDISCOVERY-ZINC05415267

 MMsINC code: MMs00037218
Type: Neutral
Formula: C26H37N3O6
SMILES:   O(C(=O)c1cc(NC(=O)N2CC(CC)C(CC2)CC(=O)N2CCC(CC2)C(OC)=O)ccc1
)CC
InChI:   InChI=1/C26H37N3O6/c1-4-18-17-29(26(33)27-22-8-6-7-21(15-22)25(32)35-5-2)14-11-20(18)16-23(30)28-12-9-19(10-13-28)24(31)34-3/h6-8,15,18-20H,4-5,9-14,16-17H2,1-3H3,(H,27,33)/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.597 g/mol  logS: -4.04237  SlogP: 3.545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670968  Sterimol/B1: 2.34483  Sterimol/B2: 2.45637  Sterimol/B3: 6.74141
  Sterimol/B4: 9.00767  Sterimol/L: 23.9453 
 
 Surface and Volume Properties
  Accessible surface: 829.221  Positive charged surface: 619.578  Negative charged surface: 209.642  Volume: 474.25
  Hydrophobic surface: 663.833  Hydrophilic surface: 165.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.