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NCID-ZINC05105456

 MMsINC code: MMs02441762
Type: Neutral
Formula: C26H31N3O5
SMILES:   O1\C(\NC(CC1C)(C)C)=C(/C(=O)N1Cc2c(nc3c(c2)cccc3)C1)\C1C(=O)
COC1OCC
InChI:   InChI=1/C26H31N3O5/c1-5-32-25-21(20(30)14-33-25)22(23-28-26(3,4)11-15(2)34-23)24(31)29-12-17-10-16-8-6-7-9-18(16)27-19(17)13-29/h6-10,15,21,25,28H,5,11-14H2,1-4H3/b23-22+/t15-,21+,25-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.55 g/mol  logS: -4.77573  SlogP: 3.5765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219043  Sterimol/B1: 2.15413  Sterimol/B2: 2.2234  Sterimol/B3: 7.27376
  Sterimol/B4: 10.6186  Sterimol/L: 17.3966 
 
 Surface and Volume Properties
  Accessible surface: 741.392  Positive charged surface: 492.105  Negative charged surface: 244.438  Volume: 444.125
  Hydrophobic surface: 565.862  Hydrophilic surface: 175.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules


MMs02441763
NCID-ZINC05105456