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COMGENEX-ZINC04904531

MMsINC code: MMs01166750

Type: Neutral
Formula: C24H28N4O
SMILES:   O=C(NCCN1CCCCC1)c1n(nc(c1)-c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C24H28N4O/c1-19-9-8-12-21(17-19)28-23(18-22(26-28)20-10-4-2-5-11-20)24(29)25-13-16-27-14-6-3-7-15-27/h2,4-5,8-12,17-18H,3,6-7,13-16H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.4162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -5.35898  SlogP: 4.06342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391026  Sterimol/B1: 2.43896  Sterimol/B2: 2.49119  Sterimol/B3: 4.78849
  Sterimol/B4: 12.3355  Sterimol/L: 18.6494 
 
 Surface and Volume Properties
  Accessible surface: 723.514  Positive charged surface: 482.17  Negative charged surface: 241.344  Volume: 399
  Hydrophobic surface: 673.225  Hydrophilic surface: 50.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01166751
COMGENEX-ZINC04904531