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IFLAB-ZINC04375022

MMsINC code: MMs02049775

Type: Neutral
Formula: C20H26N6O
SMILES:   OCCN(Cc1ccccc1)c1nc(N2CCCCC2)c2c(n1)n(nc2)C
InChI:   InChI=1/C20H26N6O/c1-24-18-17(14-21-24)19(25-10-6-3-7-11-25)23-20(22-18)26(12-13-27)15-16-8-4-2-5-9-16/h2,4-5,8-9,14,27H,3,6-7,10-13,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=97.0499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.469 g/mol  logS: -4.3163  SlogP: 2.9781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146635  Sterimol/B1: 2.47946  Sterimol/B2: 3.66  Sterimol/B3: 5.6416
  Sterimol/B4: 9.89904  Sterimol/L: 15.397 
 
 Surface and Volume Properties
  Accessible surface: 627.668  Positive charged surface: 480.513  Negative charged surface: 142.696  Volume: 365.375
  Hydrophobic surface: 524.601  Hydrophilic surface: 103.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.