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AURORAFEINCHEMIE-ZINC04082311

 MMsINC code: MMs00467273
Type: Neutral
Formula: C23H23N3O3
SMILES:   O(C)c1ccccc1C1c2c([nH]c3c2cccc3)C2(N(C1)C(=O)CN(C)C2=O)C
InChI:   InChI=1/C23H23N3O3/c1-23-21-20(15-9-4-6-10-17(15)24-21)16(14-8-5-7-11-18(14)29-3)12-26(23)19(27)13-25(2)22(23)28/h4-11,16,24H,12-13H2,1-3H3/t16-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -4.28718  SlogP: 3.1493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240793  Sterimol/B1: 2.26039  Sterimol/B2: 5.73198  Sterimol/B3: 6.21494
  Sterimol/B4: 6.38549  Sterimol/L: 13.9568 
 
 Surface and Volume Properties
  Accessible surface: 600.604  Positive charged surface: 405.77  Negative charged surface: 191.15  Volume: 369.125
  Hydrophobic surface: 518.436  Hydrophilic surface: 82.168
 
 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.