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COMGENEX-ZINC04906978

 MMsINC code: MMs01166913
Type: Neutral
Formula: C20H26N4O3
SMILES:   o1nc(nc1C1N(CCC1)C(=O)NC1CCCCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C20H26N4O3/c1-26-16-11-9-14(10-12-16)18-22-19(27-23-18)17-8-5-13-24(17)20(25)21-15-6-3-2-4-7-15/h9-12,15,17H,2-8,13H2,1H3,(H,21,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.453 g/mol  logS: -5.13899  SlogP: 4.0199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705621  Sterimol/B1: 2.93059  Sterimol/B2: 3.23414  Sterimol/B3: 5.04609
  Sterimol/B4: 8.87943  Sterimol/L: 18.8356 
 
 Surface and Volume Properties
  Accessible surface: 674.063  Positive charged surface: 485.575  Negative charged surface: 188.488  Volume: 360.625
  Hydrophobic surface: 592.768  Hydrophilic surface: 81.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.