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CHEMDIV-ZINC06737415

 MMsINC code: MMs01005644
Type: Neutral
Formula: C25H26N4O2
SMILES:   O(C)c1ccc(cc1)Cn1c2ncccc2nc1CCC(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C25H26N4O2/c1-17-6-7-18(2)22(15-17)28-24(30)13-12-23-27-21-5-4-14-26-25(21)29(23)16-19-8-10-20(31-3)11-9-19/h4-11,14-15H,12-13,16H2,1-3H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -5.87538  SlogP: 4.94271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881901  Sterimol/B1: 2.30557  Sterimol/B2: 4.8666  Sterimol/B3: 6.90235
  Sterimol/B4: 8.72151  Sterimol/L: 17.4344 
 
 Surface and Volume Properties
  Accessible surface: 731.064  Positive charged surface: 494.652  Negative charged surface: 236.412  Volume: 413.5
  Hydrophobic surface: 654.046  Hydrophilic surface: 77.018
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.