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IBS-ZINC04807408

 MMsINC code: MMs01894583
Type: Neutral
Formula: C19H21N5O2
SMILES:   O=C/1N(c2c(cccc2)\C\1=N\NC(=O)c1ccncc1)CN(CC)CC
InChI:   InChI=1/C19H21N5O2/c1-3-23(4-2)13-24-16-8-6-5-7-15(16)17(19(24)26)21-22-18(25)14-9-11-20-12-10-14/h5-12H,3-4,13H2,1-2H3,(H,22,25)/b21-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.41 g/mol  logS: -3.08156  SlogP: 1.8616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553598  Sterimol/B1: 2.14979  Sterimol/B2: 2.68053  Sterimol/B3: 5.09314
  Sterimol/B4: 8.36692  Sterimol/L: 17.3714 
 
 Surface and Volume Properties
  Accessible surface: 617.501  Positive charged surface: 394.608  Negative charged surface: 222.893  Volume: 341.125
  Hydrophobic surface: 447.644  Hydrophilic surface: 169.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.