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PUBCHEM-ZINC06631993

MMsINC code: MMs03830387

Type: Neutral
Formula: C28H34N4O6
SMILES:   O=C1N(C(OCc2ccccc2)=O)C(CC1)C(=O)NC(C(CC)C)C(=O)NC(Cc1ccccc1
)C(=O)N
InChI:   InChI=1/C28H34N4O6/c1-3-18(2)24(27(36)30-21(25(29)34)16-19-10-6-4-7-11-19)31-26(35)22-14-15-23(33)32(22)28(37)38-17-20-12-8-5-9-13-20/h4-13,18,21-22,24H,3,14-17H2,1-2H3,(H2,29,34)(H,30,36)(H,31,35)/t18-,21+,22+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=117.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.602 g/mol  logS: -5.82072  SlogP: 2.32427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116053  Sterimol/B1: 2.30216  Sterimol/B2: 4.22787  Sterimol/B3: 7.70209
  Sterimol/B4: 7.88204  Sterimol/L: 20.7107 
 
 Surface and Volume Properties
  Accessible surface: 843.257  Positive charged surface: 522.937  Negative charged surface: 320.32  Volume: 495.875
  Hydrophobic surface: 618.551  Hydrophilic surface: 224.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.