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AURORAFEINCHEMIE-ZINC04072319

MMsINC code: MMs00465879

Type: Neutral
Formula: C21H19NO
SMILES:   O=C(NC1CCCc2c1cccc2)c1c2c(ccc1)cccc2
InChI:   InChI=1/C21H19NO/c23-21(19-13-5-9-15-7-1-3-11-17(15)19)22-20-14-6-10-16-8-2-4-12-18(16)20/h1-5,7-9,11-13,20H,6,10,14H2,(H,22,23)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.7173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.389 g/mol  logS: -6.07765  SlogP: 4.74267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948766  Sterimol/B1: 2.82745  Sterimol/B2: 3.56707  Sterimol/B3: 4.31291
  Sterimol/B4: 6.0283  Sterimol/L: 15.0002 
 
 Surface and Volume Properties
  Accessible surface: 545.076  Positive charged surface: 312.036  Negative charged surface: 221.969  Volume: 305.875
  Hydrophobic surface: 523.512  Hydrophilic surface: 21.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.