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COMGENEX-ZINC00325377

 MMsINC code: MMs01123176
Type: Neutral
Formula: C20H20N4O2
SMILES:   o1nc(nc1C1N(CCC1)C(=O)Nc1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C20H20N4O2/c1-14-9-11-16(12-10-14)21-20(25)24-13-5-8-17(24)19-22-18(23-26-19)15-6-3-2-4-7-15/h2-4,6-7,9-12,17H,5,8,13H2,1H3,(H,21,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.406 g/mol  logS: -5.91525  SlogP: 4.50952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556606  Sterimol/B1: 2.27102  Sterimol/B2: 3.57381  Sterimol/B3: 3.86005
  Sterimol/B4: 10.579  Sterimol/L: 16.6092 
 
 Surface and Volume Properties
  Accessible surface: 634.826  Positive charged surface: 380.376  Negative charged surface: 254.45  Volume: 337.875
  Hydrophobic surface: 564.521  Hydrophilic surface: 70.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.