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AURORAFEINCHEMIE-ZINC02111716

 MMsINC code: MMs00450420
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(CC)c1ccccc1C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)C(C)C
InChI:   InChI=1/C25H27N3O3/c1-4-31-21-12-8-6-10-17(21)24-23-18(16-9-5-7-11-19(16)26-23)13-20-25(30)27(15(2)3)14-22(29)28(20)24/h5-12,15,20,24,26H,4,13-14H2,1-3H3/t20-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.06704  SlogP: 3.75537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191867  Sterimol/B1: 2.24353  Sterimol/B2: 2.43473  Sterimol/B3: 7.56126
  Sterimol/B4: 10.1481  Sterimol/L: 16.0983 
 
 Surface and Volume Properties
  Accessible surface: 674.058  Positive charged surface: 447.608  Negative charged surface: 222.293  Volume: 402.5
  Hydrophobic surface: 551.152  Hydrophilic surface: 122.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.