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PUBCHEM-ZINC06427180

 MMsINC code: MMs03726571
Type: Tautomer
Formula: C25H23N4O5+
SMILES:   o1c2c(cc1/C(/O)=C/1\C(N(CCC[n+]3cc[nH]c3)C(=O)C\1=O)c1cccnc1
)cccc2OC
InChI:   InChI=1/C25H22N4O5/c1-33-18-7-2-5-16-13-19(34-24(16)18)22(30)20-21(17-6-3-8-26-14-17)29(25(32)23(20)31)11-4-10-28-12-9-27-15-28/h2-3,5-9,12-15,21H,4,10-11H2,1H3,(H,30,31)/p+1/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.482 g/mol  logS: -4.72304  SlogP: 3.3259  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0787322  Sterimol/B1: 2.39976  Sterimol/B2: 3.82277  Sterimol/B3: 4.95895
  Sterimol/B4: 8.73222  Sterimol/L: 18.7283 
 
 Surface and Volume Properties
  Accessible surface: 724.252  Positive charged surface: 530.454  Negative charged surface: 188.855  Volume: 418
  Hydrophobic surface: 506.236  Hydrophilic surface: 218.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs03726570
PUBCHEM-ZINC06427180