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PUBCHEM-ZINC04678483

MMsINC code: MMs03153831

Type: Neutral
Formula: C24H21N3O2
SMILES:   O1c2cc(ccc2OC1)-c1n(C)c(nc1)NCc1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C24H21N3O2/c1-27-21(20-11-12-22-23(13-20)29-16-28-22)15-26-24(27)25-14-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-13,15H,14,16H2,1H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=101.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.451 g/mol  logS: -6.82587  SlogP: 5.7205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341038  Sterimol/B1: 3.42949  Sterimol/B2: 3.62494  Sterimol/B3: 4.23854
  Sterimol/B4: 5.69997  Sterimol/L: 21.7285 
 
 Surface and Volume Properties
  Accessible surface: 667.411  Positive charged surface: 420.737  Negative charged surface: 236.929  Volume: 374.625
  Hydrophobic surface: 570.974  Hydrophilic surface: 96.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.