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NCID-ZINC05649090

 MMsINC code: MMs02483386
Type: Ionized
Formula: C27H41N2O5+
SMILES:   O1C2C3C(c4c(cc(C(C)C)c(OC)c4OC)C2NC(=O)C([NH+](C)C)C)(CCCC3(
C)C)C1=O
InChI:   InChI=1/C27H40N2O5/c1-14(2)16-13-17-18(21(33-9)20(16)32-8)27-12-10-11-26(4,5)23(27)22(34-25(27)31)19(17)28-24(30)15(3)29(6)7/h13-15,19,22-23H,10-12H2,1-9H3,(H,28,30)/p+1/t15-,19-,22-,23+,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.634 g/mol  logS: -6.20298  SlogP: 2.6161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179203  Sterimol/B1: 2.55268  Sterimol/B2: 4.64631  Sterimol/B3: 4.7459
  Sterimol/B4: 12.0602  Sterimol/L: 16.5296 
 
 Surface and Volume Properties
  Accessible surface: 745.924  Positive charged surface: 596.326  Negative charged surface: 149.598  Volume: 480.625
  Hydrophobic surface: 557.643  Hydrophilic surface: 188.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02483385
NCID-ZINC05649090