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NCID-ZINC05066696

 MMsINC code: MMs02436770
Type: Ionized
Formula: C28H42N6O4+2
SMILES:   O1C=2C(=Nc3c1c(ccc3C(=O)NCC[NH+](CC)CC)C)C(C(=O)NCC[NH+](CC)
CC)=C(N)C(=O)C=2C
InChI:   InChI=1/C28H40N6O4/c1-7-33(8-2)15-13-30-27(36)19-12-11-17(5)25-22(19)32-23-20(21(29)24(35)18(6)26(23)38-25)28(37)31-14-16-34(9-3)10-4/h11-12H,7-10,13-16,29H2,1-6H3,(H,30,36)(H,31,37)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.682 g/mol  logS: -5.23579  SlogP: -0.77518  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.216203  Sterimol/B1: 2.77414  Sterimol/B2: 4.96867  Sterimol/B3: 5.03853
  Sterimol/B4: 12.2803  Sterimol/L: 17.2201 
 
 Surface and Volume Properties
  Accessible surface: 877.865  Positive charged surface: 651.469  Negative charged surface: 226.396  Volume: 532.625
  Hydrophobic surface: 627.395  Hydrophilic surface: 250.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02436769
NCID-ZINC05066696