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CHEMDIV-ZINC04767877

 MMsINC code: MMs00953060
Type: Neutral
Formula: C26H29N3O4
SMILES:   O(C)c1ccc(OC)cc1C1n2c3c(nc2NC(C)=C1C(OC1CCCCC1)=O)cccc3
InChI:   InChI=1/C26H29N3O4/c1-16-23(25(30)33-17-9-5-4-6-10-17)24(19-15-18(31-2)13-14-22(19)32-3)29-21-12-8-7-11-20(21)28-26(29)27-16/h7-8,11-15,17,24H,4-6,9-10H2,1-3H3,(H,27,28)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.535 g/mol  logS: -6.58192  SlogP: 5.3138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279723  Sterimol/B1: 2.44414  Sterimol/B2: 3.61317  Sterimol/B3: 8.21641
  Sterimol/B4: 8.35797  Sterimol/L: 16.3714 
 
 Surface and Volume Properties
  Accessible surface: 718.456  Positive charged surface: 507.697  Negative charged surface: 210.759  Volume: 433.375
  Hydrophobic surface: 631.24  Hydrophilic surface: 87.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.