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CHEMDIV-ZINC06738771

 MMsINC code: MMs01007113
Type: Neutral
Formula: C19H20N4O3
SMILES:   o1c2ncnc(N3CCN(CC3)Cc3ccccc3)c2c(C(O)=O)c1C
InChI:   InChI=1/C19H20N4O3/c1-13-15(19(24)25)16-17(20-12-21-18(16)26-13)23-9-7-22(8-10-23)11-14-5-3-2-4-6-14/h2-6,12H,7-11H2,1H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.394 g/mol  logS: -4.83366  SlogP: 2.81802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105247  Sterimol/B1: 2.82996  Sterimol/B2: 3.48347  Sterimol/B3: 5.03801
  Sterimol/B4: 7.5302  Sterimol/L: 16.884 
 
 Surface and Volume Properties
  Accessible surface: 590.902  Positive charged surface: 395.463  Negative charged surface: 191.993  Volume: 330.625
  Hydrophobic surface: 419.169  Hydrophilic surface: 171.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.