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IBS-ZINC05561549

 MMsINC code: MMs01956005
Type: Neutral
Formula: C25H28N4O2
SMILES:   O(C)c1cc2c(nc3n(nc(NC(=O)c4ccc(cc4)C(C)(C)C)c3c2)CCC)cc1
InChI:   InChI=1/C25H28N4O2/c1-6-13-29-23-20(15-17-14-19(31-5)11-12-21(17)26-23)22(28-29)27-24(30)16-7-9-18(10-8-16)25(2,3)4/h7-12,14-15H,6,13H2,1-5H3,(H,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -8.2674  SlogP: 5.8193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205183  Sterimol/B1: 2.17987  Sterimol/B2: 3.14861  Sterimol/B3: 4.07177
  Sterimol/B4: 12.9708  Sterimol/L: 19.2314 
 
 Surface and Volume Properties
  Accessible surface: 744.957  Positive charged surface: 496.978  Negative charged surface: 237.131  Volume: 417.625
  Hydrophobic surface: 593.252  Hydrophilic surface: 151.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.