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IBS-ZINC05206294

 MMsINC code: MMs01929976
Type: Neutral
Formula: C18H22N4O2
SMILES:   O(CCNC=1n2ncc(c2N=C(C)C=1C)-c1ccccc1)CCO
InChI:   InChI=1/C18H22N4O2/c1-13-14(2)21-18-16(15-6-4-3-5-7-15)12-20-22(18)17(13)19-8-10-24-11-9-23/h3-7,12,19,23H,8-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.4 g/mol  logS: -3.41573  SlogP: 2.4431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665511  Sterimol/B1: 2.85628  Sterimol/B2: 2.862  Sterimol/B3: 5.03426
  Sterimol/B4: 7.62359  Sterimol/L: 18.3369 
 
 Surface and Volume Properties
  Accessible surface: 618.386  Positive charged surface: 450.363  Negative charged surface: 168.023  Volume: 324.25
  Hydrophobic surface: 539.042  Hydrophilic surface: 79.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.