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IBS-ZINC05321463

 MMsINC code: MMs01938229
Type: Neutral
Formula: C18H20N4O
SMILES:   O1CCN(CC1)C=1n2ncc(c2N=C(C=1)C)-c1ccc(cc1)C
InChI:   InChI=1/C18H20N4O/c1-13-3-5-15(6-4-13)16-12-19-22-17(11-14(2)20-18(16)22)21-7-9-23-10-8-21/h3-6,11-12H,7-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.385 g/mol  logS: -4.35503  SlogP: 3.09512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423889  Sterimol/B1: 3.08862  Sterimol/B2: 3.3472  Sterimol/B3: 4.53619
  Sterimol/B4: 5.78118  Sterimol/L: 16.9361 
 
 Surface and Volume Properties
  Accessible surface: 569.963  Positive charged surface: 411.142  Negative charged surface: 158.821  Volume: 304.875
  Hydrophobic surface: 526.369  Hydrophilic surface: 43.594
 
 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.