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PUBCHEM-ZINC01016776

 MMsINC code: MMs02757493
Type: Neutral
Formula: C20H25N5O
SMILES:   O(CC)c1ccc(-n2nc3c(c2C)c(nnc3N2CCCCC2)C)cc1
InChI:   InChI=1/C20H25N5O/c1-4-26-17-10-8-16(9-11-17)25-15(3)18-14(2)21-22-20(19(18)23-25)24-12-6-5-7-13-24/h8-11H,4-7,12-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.454 g/mol  logS: -4.11734  SlogP: 3.82134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277616  Sterimol/B1: 3.15287  Sterimol/B2: 3.24394  Sterimol/B3: 3.36896
  Sterimol/B4: 8.4591  Sterimol/L: 18.6925 
 
 Surface and Volume Properties
  Accessible surface: 630.034  Positive charged surface: 425.335  Negative charged surface: 199.771  Volume: 349.875
  Hydrophobic surface: 530.384  Hydrophilic surface: 99.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.