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IBS-ZINC06624328

 MMsINC code: MMs01958372
Type: Neutral
Formula: C24H19N3O3
SMILES:   O1CCCC1CNC(=O)c1nc2-c3c(cccc3)C(=O)n3c2c(c1)c1c3cccc1
InChI:   InChI=1/C24H19N3O3/c28-23(25-13-14-6-5-11-30-14)19-12-18-15-7-3-4-10-20(15)27-22(18)21(26-19)16-8-1-2-9-17(16)24(27)29/h1-4,7-10,12,14H,5-6,11,13H2,(H,25,28)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.434 g/mol  logS: -6.05629  SlogP: 3.7672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140618  Sterimol/B1: 2.83425  Sterimol/B2: 3.02579  Sterimol/B3: 3.61032
  Sterimol/B4: 10.1125  Sterimol/L: 18.4922 
 
 Surface and Volume Properties
  Accessible surface: 651.137  Positive charged surface: 383.054  Negative charged surface: 251.142  Volume: 368.625
  Hydrophobic surface: 547.718  Hydrophilic surface: 103.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.