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IBS-ZINC05268734

 MMsINC code: MMs01936004
Type: Neutral
Formula: C18H22N4O
SMILES:   O(CCNC=1n2nc(C)c(c2N=C(C=1)C)-c1ccc(cc1)C)C
InChI:   InChI=1/C18H22N4O/c1-12-5-7-15(8-6-12)17-14(3)21-22-16(19-9-10-23-4)11-13(2)20-18(17)22/h5-8,11,19H,9-10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.401 g/mol  logS: -4.38863  SlogP: 3.30734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402421  Sterimol/B1: 3.3384  Sterimol/B2: 3.62846  Sterimol/B3: 5.45615
  Sterimol/B4: 5.90175  Sterimol/L: 18.3244 
 
 Surface and Volume Properties
  Accessible surface: 614.703  Positive charged surface: 436.763  Negative charged surface: 177.94  Volume: 317.875
  Hydrophobic surface: 564.285  Hydrophilic surface: 50.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.