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IBS-ZINC02145172

 MMsINC code: MMs01794947
Type: Neutral
Formula: C21H21N3O3
SMILES:   O=C1N(CCC(=O)N2CCCCC2c2cccnc2)C(=O)c2c1cccc2
InChI:   InChI=1/C21H21N3O3/c25-19(23-12-4-3-9-18(23)15-6-5-11-22-14-15)10-13-24-20(26)16-7-1-2-8-17(16)21(24)27/h1-2,5-8,11,14,18H,3-4,9-10,12-13H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -3.14714  SlogP: 2.917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823918  Sterimol/B1: 3.3607  Sterimol/B2: 4.48869  Sterimol/B3: 5.19325
  Sterimol/B4: 6.40979  Sterimol/L: 16.2855 
 
 Surface and Volume Properties
  Accessible surface: 614.495  Positive charged surface: 411.961  Negative charged surface: 202.534  Volume: 344.25
  Hydrophobic surface: 513.866  Hydrophilic surface: 100.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.