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IBS-ZINC05203395

 MMsINC code: MMs01929124
Type: Neutral
Formula: C19H22N4O
SMILES:   O1CCN(CC1)C=1n2ncc(c2N=C(C=1)CCC)-c1ccccc1
InChI:   InChI=1/C19H22N4O/c1-2-6-16-13-18(22-9-11-24-12-10-22)23-19(21-16)17(14-20-23)15-7-4-3-5-8-15/h3-5,7-8,13-14H,2,6,9-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.412 g/mol  logS: -4.5981  SlogP: 3.5669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561647  Sterimol/B1: 1.97614  Sterimol/B2: 3.07228  Sterimol/B3: 3.39215
  Sterimol/B4: 10.059  Sterimol/L: 15.7035 
 
 Surface and Volume Properties
  Accessible surface: 588.773  Positive charged surface: 439.966  Negative charged surface: 148.807  Volume: 326
  Hydrophobic surface: 525.764  Hydrophilic surface: 63.009
 
 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.