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PUBCHEM-ZINC04188087

 MMsINC code: MMs03097518
Type: Neutral
Formula: C30H34N4O6
SMILES:   O1c2cc(ccc2OC1)C(=O)Nc1cc(C(=O)NCCCOC)c(N2CCN(CC2)c2ccccc2OC
)cc1
InChI:   InChI=1/C30H34N4O6/c1-37-17-5-12-31-30(36)23-19-22(32-29(35)21-8-11-27-28(18-21)40-20-39-27)9-10-24(23)33-13-15-34(16-14-33)25-6-3-4-7-26(25)38-2/h3-4,6-11,18-19H,5,12-17,20H2,1-2H3,(H,31,36)(H,32,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=279.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.624 g/mol  logS: -5.64889  SlogP: 3.7691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262033  Sterimol/B1: 2.16438  Sterimol/B2: 3.19485  Sterimol/B3: 4.09967
  Sterimol/B4: 16.1974  Sterimol/L: 23.3835 
 
 Surface and Volume Properties
  Accessible surface: 921.19  Positive charged surface: 690.684  Negative charged surface: 230.505  Volume: 519.875
  Hydrophobic surface: 765.967  Hydrophilic surface: 155.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.