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CHEMDIV-ZINC06901079

 MMsINC code: MMs01059073
Type: Neutral
Formula: C20H26N6O
SMILES:   O(C)c1ccc(Nc2nc(nc3n(ncc23)C)N2CC(CC(C2)C)C)cc1
InChI:   InChI=1/C20H26N6O/c1-13-9-14(2)12-26(11-13)20-23-18(17-10-21-25(3)19(17)24-20)22-15-5-7-16(27-4)8-6-15/h5-8,10,13-14H,9,11-12H2,1-4H3,(H,22,23,24)/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.469 g/mol  logS: -4.89777  SlogP: 3.957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070798  Sterimol/B1: 2.45407  Sterimol/B2: 2.53718  Sterimol/B3: 4.62807
  Sterimol/B4: 10.8071  Sterimol/L: 15.937 
 
 Surface and Volume Properties
  Accessible surface: 625.794  Positive charged surface: 487.238  Negative charged surface: 133.167  Volume: 361.75
  Hydrophobic surface: 514.65  Hydrophilic surface: 111.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.