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NCID-ZINC06041349

 MMsINC code: MMs02519562
Type: Ionized
Formula: C26H36N3O7+
SMILES:   O=C1N(C(OC(C)(C)C)=O)C(CC1C(C[NH3+])c1c2c(n(c1)C(OC(C)(C)C)=
O)cccc2)C(OC)=O
InChI:   InChI=1/C26H35N3O7/c1-25(2,3)35-23(32)28-14-18(15-10-8-9-11-19(15)28)17(13-27)16-12-20(22(31)34-7)29(21(16)30)24(33)36-26(4,5)6/h8-11,14,16-17,20H,12-13,27H2,1-7H3/p+1/t16-,17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.588 g/mol  logS: -4.61871  SlogP: 3.0752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286293  Sterimol/B1: 3.66172  Sterimol/B2: 5.37693  Sterimol/B3: 7.92365
  Sterimol/B4: 8.31749  Sterimol/L: 17.0979 
 
 Surface and Volume Properties
  Accessible surface: 836.528  Positive charged surface: 603.731  Negative charged surface: 232.547  Volume: 491
  Hydrophobic surface: 590.982  Hydrophilic surface: 245.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02519561
NCID-ZINC06041349