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COMGENEX-ZINC04752841

 MMsINC code: MMs01157450
Type: Neutral
Formula: C25H30N4O2
SMILES:   O=C(Nc1n(nc(C)c1-c1ccccc1)-c1ccc(cc1)C)CCCC(=O)NC(C)C
InChI:   InChI=1/C25H30N4O2/c1-17(2)26-22(30)11-8-12-23(31)27-25-24(20-9-6-5-7-10-20)19(4)28-29(25)21-15-13-18(3)14-16-21/h5-7,9-10,13-17H,8,11-12H2,1-4H3,(H,26,30)(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -6.05843  SlogP: 4.78954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638582  Sterimol/B1: 2.30773  Sterimol/B2: 3.13649  Sterimol/B3: 4.26494
  Sterimol/B4: 12.8875  Sterimol/L: 18.8624 
 
 Surface and Volume Properties
  Accessible surface: 764.488  Positive charged surface: 497.66  Negative charged surface: 266.829  Volume: 429
  Hydrophobic surface: 645.977  Hydrophilic surface: 118.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.