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COMGENEX-ZINC04796111

 MMsINC code: MMs01161749
Type: Neutral
Formula: C22H24N4O3
SMILES:   o1nc(nc1C1N(CCCC1)C(=O)NCc1ccccc1)-c1cc(OC)ccc1
InChI:   InChI=1/C22H24N4O3/c1-28-18-11-7-10-17(14-18)20-24-21(29-25-20)19-12-5-6-13-26(19)22(27)23-15-16-8-3-2-4-9-16/h2-4,7-11,14,19H,5-6,12-13,15H2,1H3,(H,23,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.459 g/mol  logS: -5.63752  SlogP: 4.5439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062342  Sterimol/B1: 2.71304  Sterimol/B2: 3.01073  Sterimol/B3: 4.89803
  Sterimol/B4: 9.23712  Sterimol/L: 19.0439 
 
 Surface and Volume Properties
  Accessible surface: 697.758  Positive charged surface: 468.353  Negative charged surface: 229.405  Volume: 378.25
  Hydrophobic surface: 622.146  Hydrophilic surface: 75.612
 
 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.