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IBS-ZINC06665072

 MMsINC code: MMs01964112
Type: Neutral
Formula: C25H28N4O2
SMILES:   O(CCCn1c(C)c(C)c(-c2[nH]c3c(n2)cccc3)c1NC(=O)c1ccccc1C)C
InChI:   InChI=1/C25H28N4O2/c1-16-10-5-6-11-19(16)25(30)28-24-22(17(2)18(3)29(24)14-9-15-31-4)23-26-20-12-7-8-13-21(20)27-23/h5-8,10-13H,9,14-15H2,1-4H3,(H,26,27)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -6.40091  SlogP: 5.51186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546444  Sterimol/B1: 2.46744  Sterimol/B2: 4.65937  Sterimol/B3: 5.26808
  Sterimol/B4: 9.23208  Sterimol/L: 18.2592 
 
 Surface and Volume Properties
  Accessible surface: 703.069  Positive charged surface: 461.56  Negative charged surface: 241.509  Volume: 416.625
  Hydrophobic surface: 656.414  Hydrophilic surface: 46.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.