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IBS-ZINC05499850

 MMsINC code: MMs01953886
Type: Neutral
Formula: C17H24N6O
SMILES:   O(CC)c1cc2c(nc(nc2C)NC=2NCN(CN=2)CCC)cc1
InChI:   InChI=1/C17H24N6O/c1-4-8-23-10-18-16(19-11-23)22-17-20-12(3)14-9-13(24-5-2)6-7-15(14)21-17/h6-7,9H,4-5,8,10-11H2,1-3H3,(H2,18,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.771585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.42 g/mol  logS: -3.55193  SlogP: 2.33502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182155  Sterimol/B1: 2.50778  Sterimol/B2: 2.83294  Sterimol/B3: 3.47612
  Sterimol/B4: 9.0427  Sterimol/L: 17.9187 
 
 Surface and Volume Properties
  Accessible surface: 618.801  Positive charged surface: 465.876  Negative charged surface: 147.747  Volume: 325.375
  Hydrophobic surface: 447.043  Hydrophilic surface: 171.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.