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AURORAFEINCHEMIE-ZINC02551890

 MMsINC code: MMs00454397
Type: Neutral
Formula: C26H30ClN3O4
SMILES:   Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)N(C(C)C)C(=O)NC(C)C
)c1C
InChI:   InChI=1/C26H30ClN3O4/c1-15(2)28-26(33)29(16(3)4)24(31)14-21-17(5)30(23-12-11-20(34-6)13-22(21)23)25(32)18-7-9-19(27)10-8-18/h7-13,15-16H,14H2,1-6H3,(H,28,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.996 g/mol  logS: -6.46104  SlogP: 5.19769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094625  Sterimol/B1: 3.15675  Sterimol/B2: 4.0619  Sterimol/B3: 5.03143
  Sterimol/B4: 10.7821  Sterimol/L: 19.9355 
 
 Surface and Volume Properties
  Accessible surface: 785.696  Positive charged surface: 448.69  Negative charged surface: 334.499  Volume: 459.25
  Hydrophobic surface: 627.108  Hydrophilic surface: 158.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.