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IBS-ZINC05246730

 MMsINC code: MMs01934250
Type: Neutral
Formula: C19H24N4
SMILES:   n12ncc(c1N=C(C=C2NCCC(C)C)C)-c1ccc(cc1)C
InChI:   InChI=1/C19H24N4/c1-13(2)9-10-20-18-11-15(4)22-19-17(12-21-23(18)19)16-7-5-14(3)6-8-16/h5-8,11-13,20H,9-10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.429 g/mol  logS: -5.49202  SlogP: 4.39862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274848  Sterimol/B1: 3.17616  Sterimol/B2: 3.29207  Sterimol/B3: 4.70954
  Sterimol/B4: 5.43456  Sterimol/L: 19.5919 
 
 Surface and Volume Properties
  Accessible surface: 617.305  Positive charged surface: 417.527  Negative charged surface: 199.778  Volume: 328.125
  Hydrophobic surface: 532.709  Hydrophilic surface: 84.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.