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CHEMDIV-ZINC06901029

 MMsINC code: MMs01059046
Type: Neutral
Formula: C25H26N4O
SMILES:   O=C(NCc1ccc(cc1)CC)CCc1ccc(-n2c3ncccc3nc2C)cc1
InChI:   InChI=1/C25H26N4O/c1-3-19-6-8-21(9-7-19)17-27-24(30)15-12-20-10-13-22(14-11-20)29-18(2)28-23-5-4-16-26-25(23)29/h4-11,13-14,16H,3,12,15,17H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.51 g/mol  logS: -6.34022  SlogP: 4.80666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319116  Sterimol/B1: 3.45084  Sterimol/B2: 4.23496  Sterimol/B3: 4.87938
  Sterimol/B4: 6.30547  Sterimol/L: 22.5506 
 
 Surface and Volume Properties
  Accessible surface: 746.152  Positive charged surface: 489.127  Negative charged surface: 257.025  Volume: 408.375
  Hydrophobic surface: 637.697  Hydrophilic surface: 108.455
 
 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.