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PUBCHEM-ZINC05558486

MMsINC code: MMs03306621

Type: Neutral
Formula: C20H28N4O2
SMILES:   O(C)c1cc2c(nc(nc2N2CCNCC2)C2CCCCC2)cc1OC
InChI:   InChI=1/C20H28N4O2/c1-25-17-12-15-16(13-18(17)26-2)22-19(14-6-4-3-5-7-14)23-20(15)24-10-8-21-9-11-24/h12-14,21H,3-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=131.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.47 g/mol  logS: -4.22908  SlogP: 3.1043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102774  Sterimol/B1: 3.62058  Sterimol/B2: 3.62828  Sterimol/B3: 6.24185
  Sterimol/B4: 8.23488  Sterimol/L: 15.7552 
 
 Surface and Volume Properties
  Accessible surface: 635.471  Positive charged surface: 553.262  Negative charged surface: 78.9134  Volume: 355.25
  Hydrophobic surface: 568.041  Hydrophilic surface: 67.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03306622
PUBCHEM-ZINC05558486