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AURORAFEINCHEMIE-ZINC02110953

 MMsINC code: MMs00450377
Type: Neutral
Formula: C23H23N3O3
SMILES:   O(CC)c1ccccc1C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)C
InChI:   InChI=1/C23H23N3O3/c1-3-29-19-11-7-5-9-15(19)22-21-16(14-8-4-6-10-17(14)24-21)12-18-23(28)25(2)13-20(27)26(18)22/h4-11,18,22,24H,3,12-13H2,1-2H3/t18-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -4.41262  SlogP: 2.97677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172077  Sterimol/B1: 2.41641  Sterimol/B2: 3.89674  Sterimol/B3: 6.44192
  Sterimol/B4: 8.41413  Sterimol/L: 15.7096 
 
 Surface and Volume Properties
  Accessible surface: 625.925  Positive charged surface: 420.519  Negative charged surface: 200.931  Volume: 371.625
  Hydrophobic surface: 526.253  Hydrophilic surface: 99.672
 
 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.