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SIAL-ZINC05318352

 MMsINC code: MMs03929642
Type: Ionized
Formula: C30H39N6O4+
SMILES:   O1CCN(CC1)Cn1nc(c(-c2nc3c(n2C)cccc3)c1C)-c1cc(CC)c(O)c(C[NH+
]2CCOCC2)c1O
InChI:   InChI=1/C30H38N6O4/c1-4-21-17-22(29(38)23(28(21)37)18-34-9-13-39-14-10-34)27-26(30-31-24-7-5-6-8-25(24)33(30)3)20(2)36(32-27)19-35-11-15-40-16-12-35/h5-8,17,37-38H,4,9-16,18-19H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 547.68 g/mol  logS: -5.40807  SlogP: 2.98259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156523  Sterimol/B1: 1.98789  Sterimol/B2: 2.37275  Sterimol/B3: 7.01549
  Sterimol/B4: 13.839  Sterimol/L: 17.8937 
 
 Surface and Volume Properties
  Accessible surface: 856.446  Positive charged surface: 668.591  Negative charged surface: 187.854  Volume: 535.875
  Hydrophobic surface: 724.291  Hydrophilic surface: 132.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  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:


MMs03929641
SIAL-ZINC05318352