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IBS-ZINC05270789

 MMsINC code: MMs01936316
Type: Neutral
Formula: C20H22N4O
SMILES:   O1CCN(CC1)C=1n2ncc(c2N=C(C)C=1CC=C)-c1ccccc1
InChI:   InChI=1/C20H22N4O/c1-3-7-17-15(2)22-19-18(16-8-5-4-6-9-16)14-21-24(19)20(17)23-10-12-25-13-11-23/h3-6,8-9,14H,1,7,10-13H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.423 g/mol  logS: -4.89575  SlogP: 3.733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107786  Sterimol/B1: 2.40982  Sterimol/B2: 3.35302  Sterimol/B3: 4.13606
  Sterimol/B4: 8.52128  Sterimol/L: 14.6996 
 
 Surface and Volume Properties
  Accessible surface: 589.589  Positive charged surface: 410.759  Negative charged surface: 178.831  Volume: 337.125
  Hydrophobic surface: 512.127  Hydrophilic surface: 77.462
 
 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.