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NCID-ZINC05124476

 MMsINC code: MMs02443628
Type: Ionized
Formula: C28H40N4O6+2
SMILES:   O1C=2C(=Nc3c1c(ccc3C(OCC[NH+](CC)CC)=O)C)C(C(OCC[NH+](CC)CC)
=O)=C(N)C(=O)C=2C
InChI:   InChI=1/C28H38N4O6/c1-7-31(8-2)13-15-36-27(34)19-12-11-17(5)25-22(19)30-23-20(21(29)24(33)18(6)26(23)38-25)28(35)37-16-14-32(9-3)10-4/h11-12H,7-10,13-16,29H2,1-6H3/p+2

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Potential Energy
Epot(MMFF94)=109.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.65 g/mol  logS: -5.70699  SlogP: 0.07882  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0901744  Sterimol/B1: 2.36369  Sterimol/B2: 3.54646  Sterimol/B3: 6.83932
  Sterimol/B4: 9.46244  Sterimol/L: 19.9805 
 
 Surface and Volume Properties
  Accessible surface: 866.571  Positive charged surface: 637.48  Negative charged surface: 229.091  Volume: 526.625
  Hydrophobic surface: 626.498  Hydrophilic surface: 240.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02443627
NCID-ZINC05124476