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IBS-ZINC06624643

 MMsINC code: MMs01958774
Type: Neutral
Formula: C24H21N3O2
SMILES:   O=C1n2c3c(nc(cc3c3c2cccc3)C(=O)NCCC(C)C)-c2c1cccc2
InChI:   InChI=1/C24H21N3O2/c1-14(2)11-12-25-23(28)19-13-18-15-7-5-6-10-20(15)27-22(18)21(26-19)16-8-3-4-9-17(16)24(27)29/h3-10,13-14H,11-12H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.451 g/mol  logS: -6.92069  SlogP: 4.6343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134555  Sterimol/B1: 2.34669  Sterimol/B2: 3.80179  Sterimol/B3: 4.74418
  Sterimol/B4: 8.68495  Sterimol/L: 18.69 
 
 Surface and Volume Properties
  Accessible surface: 651.668  Positive charged surface: 373.707  Negative charged surface: 261.053  Volume: 371.625
  Hydrophobic surface: 513.189  Hydrophilic surface: 138.479
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.