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PUBCHEM-ZINC04379409

 MMsINC code: MMs03117946
Type: Neutral
Formula: C24H23N3O
SMILES:   O=C(Nc1ccc(cc1)C)CC(c1ccccc1)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C24H23N3O/c1-17-8-10-20(11-9-17)26-24(28)15-21(19-6-4-3-5-7-19)22-16-25-23-14-18(2)12-13-27(22)23/h3-14,16,21H,15H2,1-2H3,(H,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.468 g/mol  logS: -5.1288  SlogP: 5.23982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108521  Sterimol/B1: 2.91301  Sterimol/B2: 3.00746  Sterimol/B3: 5.61412
  Sterimol/B4: 7.18398  Sterimol/L: 19.5372 
 
 Surface and Volume Properties
  Accessible surface: 677.395  Positive charged surface: 408.306  Negative charged surface: 269.089  Volume: 374.375
  Hydrophobic surface: 627.23  Hydrophilic surface: 50.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.