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IBS-ZINC05206904

 MMsINC code: MMs01930229
Type: Neutral
Formula: C21H22N4O3
SMILES:   O=C1N(CC2CCC(CC2)C(=O)Nc2ncccc2)C(=O)Nc2c1cccc2
InChI:   InChI=1/C21H22N4O3/c26-19(24-18-7-3-4-12-22-18)15-10-8-14(9-11-15)13-25-20(27)16-5-1-2-6-17(16)23-21(25)28/h1-7,12,14-15H,8-11,13H2,(H,23,28)(H,22,24,26)/t14-,15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.432 g/mol  logS: -3.67019  SlogP: 3.5144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652485  Sterimol/B1: 2.36818  Sterimol/B2: 3.12431  Sterimol/B3: 4.39291
  Sterimol/B4: 8.15492  Sterimol/L: 18.529 
 
 Surface and Volume Properties
  Accessible surface: 630.214  Positive charged surface: 416.151  Negative charged surface: 214.063  Volume: 353.5
  Hydrophobic surface: 499.656  Hydrophilic surface: 130.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.