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IBS-ZINC02265366

 MMsINC code: MMs01818763
Type: Neutral
Formula: C19H23N5O2
SMILES:   O1CCCC1Cn1c2nc3c(nc2c(C(=O)NCCC)c1N)cccc3
InChI:   InChI=1/C19H23N5O2/c1-2-9-21-19(25)15-16-18(23-14-8-4-3-7-13(14)22-16)24(17(15)20)11-12-6-5-10-26-12/h3-4,7-8,12H,2,5-6,9-11,20H2,1H3,(H,21,25)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.426 g/mol  logS: -3.94868  SlogP: 2.7519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100427  Sterimol/B1: 3.09436  Sterimol/B2: 4.77194  Sterimol/B3: 4.88787
  Sterimol/B4: 9.50869  Sterimol/L: 15.1658 
 
 Surface and Volume Properties
  Accessible surface: 645.908  Positive charged surface: 463.16  Negative charged surface: 182.749  Volume: 343.5
  Hydrophobic surface: 496.046  Hydrophilic surface: 149.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.