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AURORAFEINCHEMIE-ZINC04084470

 MMsINC code: MMs00467804
Type: Neutral
Formula: C22H21N3O3
SMILES:   O=C1N2C(c3c1cccc3)c1[nH]c3c(c1CC2C(=O)NCCOC)cccc3
InChI:   InChI=1/C22H21N3O3/c1-28-11-10-23-21(26)18-12-16-13-6-4-5-9-17(13)24-19(16)20-14-7-2-3-8-15(14)22(27)25(18)20/h2-9,18,20,24H,10-12H2,1H3,(H,23,26)/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -4.25722  SlogP: 2.49587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549243  Sterimol/B1: 2.76322  Sterimol/B2: 4.18554  Sterimol/B3: 5.6697
  Sterimol/B4: 8.17424  Sterimol/L: 16.2599 
 
 Surface and Volume Properties
  Accessible surface: 634.278  Positive charged surface: 424.043  Negative charged surface: 204.122  Volume: 355.25
  Hydrophobic surface: 552.98  Hydrophilic surface: 81.298
 
 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.