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AURORAFEINCHEMIE-ZINC06617913

 MMsINC code: MMs00477141
Type: Neutral
Formula: C22H28N2O4
SMILES:   O(CC)c1ccccc1C(=O)NC(C(C)C)C(=O)Nc1cc(ccc1OC)C
InChI:   InChI=1/C22H28N2O4/c1-6-28-18-10-8-7-9-16(18)21(25)24-20(14(2)3)22(26)23-17-13-15(4)11-12-19(17)27-5/h7-14,20H,6H2,1-5H3,(H,23,26)(H,24,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -5.16008  SlogP: 3.79542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724906  Sterimol/B1: 2.40013  Sterimol/B2: 3.53892  Sterimol/B3: 6.29123
  Sterimol/B4: 7.19359  Sterimol/L: 17.7387 
 
 Surface and Volume Properties
  Accessible surface: 688.674  Positive charged surface: 475.62  Negative charged surface: 213.054  Volume: 382.875
  Hydrophobic surface: 581.812  Hydrophilic surface: 106.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.