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PUBCHEM-ZINC04238959

 MMsINC code: MMs03106529
Type: Neutral
Formula: C27H26N6O3
SMILES:   O1CCCC1CN1c2nc(ncc2N=C(c2c3c(n(c2)C)cccc3)C1=O)Nc1cc(OC)ccc1
InChI:   InChI=1/C27H26N6O3/c1-32-16-21(20-10-3-4-11-23(20)32)24-26(34)33(15-19-9-6-12-36-19)25-22(30-24)14-28-27(31-25)29-17-7-5-8-18(13-17)35-2/h3-5,7-8,10-11,13-14,16,19H,6,9,12,15H2,1-2H3,(H,28,29,31)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.544 g/mol  logS: -6.21885  SlogP: 4.7261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481709  Sterimol/B1: 3.30258  Sterimol/B2: 4.48766  Sterimol/B3: 6.37639
  Sterimol/B4: 9.33086  Sterimol/L: 18.7621 
 
 Surface and Volume Properties
  Accessible surface: 788.076  Positive charged surface: 575.151  Negative charged surface: 207.768  Volume: 455.5
  Hydrophobic surface: 686.593  Hydrophilic surface: 101.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.