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PUBCHEM-ZINC03838402

 MMsINC code: MMs03077556
Type: Neutral
Formula: C26H35N3O6
SMILES:   O(C)c1ccc(cc1)CC(NC(=O)C1N(CC(NC(=O)C=C(C)C)C1)C(=O)C=C(C)C)
C(OC)=O
InChI:   InChI=1/C26H35N3O6/c1-16(2)11-23(30)27-19-14-22(29(15-19)24(31)12-17(3)4)25(32)28-21(26(33)35-6)13-18-7-9-20(34-5)10-8-18/h7-12,19,21-22H,13-15H2,1-6H3,(H,27,30)(H,28,32)/t19-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.581 g/mol  logS: -4.95485  SlogP: 1.91357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103877  Sterimol/B1: 3.34974  Sterimol/B2: 6.31195  Sterimol/B3: 7.09792
  Sterimol/B4: 8.40669  Sterimol/L: 20.8429 
 
 Surface and Volume Properties
  Accessible surface: 851.552  Positive charged surface: 609.076  Negative charged surface: 242.476  Volume: 479.375
  Hydrophobic surface: 741.963  Hydrophilic surface: 109.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.