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COMGENEX-ZINC04526711

 MMsINC code: MMs01144929
Type: Neutral
Formula: C25H28N4O2
SMILES:   O=C(N1CCC(CC1)C(=O)N)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C25H28N4O2/c1-16-4-8-21(9-5-16)29-23(25(31)28-12-10-19(11-13-28)24(26)30)15-22(27-29)20-7-6-17(2)18(3)14-20/h4-9,14-15,19H,10-13H2,1-3H3,(H2,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -6.13621  SlogP: 3.80206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795018  Sterimol/B1: 2.33655  Sterimol/B2: 3.27246  Sterimol/B3: 4.30395
  Sterimol/B4: 13.5436  Sterimol/L: 16.3304 
 
 Surface and Volume Properties
  Accessible surface: 725.025  Positive charged surface: 461.628  Negative charged surface: 263.397  Volume: 412.25
  Hydrophobic surface: 589.596  Hydrophilic surface: 135.429
 
 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: no related molecules available.