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IBS-ZINC06624508

 MMsINC code: MMs01958607
Type: Neutral
Formula: C24H21N3O2
SMILES:   O=C1n2c3c(nc(cc3c3c2cccc3)C(=O)NCCCCC)-c2c1cccc2
InChI:   InChI=1/C24H21N3O2/c1-2-3-8-13-25-23(28)19-14-18-15-9-6-7-12-20(15)27-22(18)21(26-19)16-10-4-5-11-17(16)24(27)29/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.451 g/mol  logS: -6.92069  SlogP: 4.7784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00685335  Sterimol/B1: 2.37486  Sterimol/B2: 2.37629  Sterimol/B3: 5.68437
  Sterimol/B4: 7.62675  Sterimol/L: 19.9177 
 
 Surface and Volume Properties
  Accessible surface: 667.412  Positive charged surface: 395.269  Negative charged surface: 253.391  Volume: 375.25
  Hydrophobic surface: 549.495  Hydrophilic surface: 117.917
 
 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.