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AURORAFEINCHEMIE-ZINC02113973

MMsINC code: MMs00450507

Type: Neutral
Formula: C22H21N3O3
SMILES:   O(C)c1ccccc1C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)C
InChI:   InChI=1/C22H21N3O3/c1-24-12-19(26)25-17(22(24)27)11-15-13-7-3-5-9-16(13)23-20(15)21(25)14-8-4-6-10-18(14)28-2/h3-10,17,21,23H,11-12H2,1-2H3/t17-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=131.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -4.08541  SlogP: 2.58667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158168  Sterimol/B1: 2.34287  Sterimol/B2: 3.69046  Sterimol/B3: 4.66901
  Sterimol/B4: 10.0827  Sterimol/L: 14.3656 
 
 Surface and Volume Properties
  Accessible surface: 600.776  Positive charged surface: 411.971  Negative charged surface: 184.07  Volume: 351.25
  Hydrophobic surface: 518.885  Hydrophilic surface: 81.891
 
 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.