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CHEMDIV-ZINC04733638

 MMsINC code: MMs00945917
Type: Neutral
Formula: C26H27N3O5
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)Nc1ccc(OCC)cc1)c1cccnc1
InChI:   InChI=1/C26H27N3O5/c1-5-34-18-10-8-17(9-11-18)28-25(30)23-19-13-21(32-3)22(33-4)14-20(19)26(31)29(2)24(23)16-7-6-12-27-15-16/h6-15,23-24H,5H2,1-4H3,(H,28,30)/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.518 g/mol  logS: -4.46799  SlogP: 4.1422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124417  Sterimol/B1: 4.74259  Sterimol/B2: 5.28088  Sterimol/B3: 5.49918
  Sterimol/B4: 6.9291  Sterimol/L: 18.2794 
 
 Surface and Volume Properties
  Accessible surface: 737.823  Positive charged surface: 554.178  Negative charged surface: 183.645  Volume: 435.375
  Hydrophobic surface: 623.604  Hydrophilic surface: 114.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.