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ASINEX-ZINC00975297

 MMsINC code: MMs00227014
Type: Neutral
Formula: C19H20N4O3
SMILES:   OC=1c2c(N(CCC(C)C)C(=O)C=1C(=O)Nc1ncccn1)cccc2
InChI:   InChI=1/C19H20N4O3/c1-12(2)8-11-23-14-7-4-3-6-13(14)16(24)15(18(23)26)17(25)22-19-20-9-5-10-21-19/h3-7,9-10,12,24H,8,11H2,1-2H3,(H,20,21,22,25)

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Potential Energy
Epot(MMFF94)=57.5621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.394 g/mol  logS: -4.85332  SlogP: 2.7771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574987  Sterimol/B1: 2.43714  Sterimol/B2: 2.93774  Sterimol/B3: 4.51614
  Sterimol/B4: 9.24053  Sterimol/L: 16.9789 
 
 Surface and Volume Properties
  Accessible surface: 614.16  Positive charged surface: 409.132  Negative charged surface: 205.027  Volume: 332.25
  Hydrophobic surface: 442.884  Hydrophilic surface: 171.276
 
 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.