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IBS-ZINC02368864

 MMsINC code: MMs01845408
Type: Neutral
Formula: C19H23N5O2
SMILES:   O=C(NNC(CC(=O)Nc1ccc(cc1)C(CC)C)=C)c1nccnc1
InChI:   InChI=1/C19H23N5O2/c1-4-13(2)15-5-7-16(8-6-15)22-18(25)11-14(3)23-24-19(26)17-12-20-9-10-21-17/h5-10,12-13,23H,3-4,11H2,1-2H3,(H,22,25)(H,24,26)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.426 g/mol  logS: -3.32465  SlogP: 2.767  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0465947  Sterimol/B1: 2.48251  Sterimol/B2: 2.53666  Sterimol/B3: 5.01372
  Sterimol/B4: 7.27435  Sterimol/L: 20.3491 
 
 Surface and Volume Properties
  Accessible surface: 665.95  Positive charged surface: 460.656  Negative charged surface: 205.294  Volume: 347.875
  Hydrophobic surface: 457.948  Hydrophilic surface: 208.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.