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AURORAFEINCHEMIE-ZINC04085106

 MMsINC code: MMs00467988
Type: Neutral
Formula: C23H23N3O3
SMILES:   O=C1N2C(c3c1cccc3)c1[nH]c3c(c1CC2C(=O)NCCCOC)cccc3
InChI:   InChI=1/C23H23N3O3/c1-29-12-6-11-24-22(27)19-13-17-14-7-4-5-10-18(14)25-20(17)21-15-8-2-3-9-16(15)23(28)26(19)21/h2-5,7-10,19,21,25H,6,11-13H2,1H3,(H,24,27)/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -4.45899  SlogP: 2.88597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928624  Sterimol/B1: 2.87602  Sterimol/B2: 4.90081  Sterimol/B3: 5.0511
  Sterimol/B4: 7.94677  Sterimol/L: 18.7528 
 
 Surface and Volume Properties
  Accessible surface: 662.345  Positive charged surface: 437.388  Negative charged surface: 219.664  Volume: 374.5
  Hydrophobic surface: 567.983  Hydrophilic surface: 94.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.