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IBS-ZINC02408641

 MMsINC code: MMs01854440
Type: Neutral
Formula: C19H22N4
SMILES:   n12nc(C)c(c1N=C(C=C2NC1CCCC1)C)-c1ccccc1
InChI:   InChI=1/C19H22N4/c1-13-12-17(21-16-10-6-7-11-16)23-19(20-13)18(14(2)22-23)15-8-4-3-5-9-15/h3-5,8-9,12,16,21H,6-7,10-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.413 g/mol  logS: -4.72799  SlogP: 4.29512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624857  Sterimol/B1: 1.969  Sterimol/B2: 3.0523  Sterimol/B3: 3.98878
  Sterimol/B4: 9.16431  Sterimol/L: 17.0029 
 
 Surface and Volume Properties
  Accessible surface: 589.82  Positive charged surface: 392.528  Negative charged surface: 197.292  Volume: 317.625
  Hydrophobic surface: 552.582  Hydrophilic surface: 37.238
 
 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.