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COMGENEX-ZINC04913699

 MMsINC code: MMs01167702
Type: Neutral
Formula: C24H30N4O3
SMILES:   O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)C1CCC1)Cc1cc(OC)ccc1
InChI:   InChI=1/C24H30N4O3/c1-30-19-7-2-4-17(14-19)15-22-25-21-8-9-28(24(29)18-5-3-6-18)16-20(21)23(26-22)27-10-12-31-13-11-27/h2,4,7,14,18H,3,5-6,8-13,15-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -3.70403  SlogP: 2.86374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139092  Sterimol/B1: 2.57303  Sterimol/B2: 3.14599  Sterimol/B3: 5.68811
  Sterimol/B4: 11.6614  Sterimol/L: 17.2892 
 
 Surface and Volume Properties
  Accessible surface: 724.753  Positive charged surface: 454.834  Negative charged surface: 114.363  Volume: 416
  Hydrophobic surface: 651.915  Hydrophilic surface: 72.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.