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IBS-ZINC05206052

 MMsINC code: MMs01929864
Type: Neutral
Formula: C19H22N4O
SMILES:   O1CCN(CC1)C=1n2ncc(c2N=C(C=1)C(C)C)-c1ccccc1
InChI:   InChI=1/C19H22N4O/c1-14(2)17-12-18(22-8-10-24-11-9-22)23-19(21-17)16(13-20-23)15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.412 g/mol  logS: -4.28465  SlogP: 3.4228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643836  Sterimol/B1: 2.68501  Sterimol/B2: 2.90772  Sterimol/B3: 3.85555
  Sterimol/B4: 8.63645  Sterimol/L: 15.9892 
 
 Surface and Volume Properties
  Accessible surface: 580.379  Positive charged surface: 424.493  Negative charged surface: 155.887  Volume: 323.875
  Hydrophobic surface: 505.958  Hydrophilic surface: 74.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.