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NCID-ZINC03785240

 MMsINC code: MMs02381008
Type: Neutral
Formula: C26H27N3O5
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3c(c4)cccc3)C2=O)C(OC(=O)CN(CC)CC)(CC)C
1=O
InChI:   InChI=1/C26H27N3O5/c1-4-26(34-22(30)14-28(5-2)6-3)19-12-21-23-17(11-16-9-7-8-10-20(16)27-23)13-29(21)24(31)18(19)15-33-25(26)32/h7-12H,4-6,13-15H2,1-3H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.518 g/mol  logS: -5.58056  SlogP: 3.0851  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.241218  Sterimol/B1: 2.36034  Sterimol/B2: 2.53664  Sterimol/B3: 7.74707
  Sterimol/B4: 9.34576  Sterimol/L: 16.3625 
 
 Surface and Volume Properties
  Accessible surface: 732.293  Positive charged surface: 479.283  Negative charged surface: 247.906  Volume: 430.875
  Hydrophobic surface: 537.758  Hydrophilic surface: 194.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02381009
NCID-ZINC03785240