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IBS-ZINC02249774

 MMsINC code: MMs01815028
Type: Neutral
Formula: C26H23N5O
SMILES:   O=C(NCc1ccc(cc1)C)c1c2nc3c(nc2n(-c2ccccc2C)c1N)cccc3
InChI:   InChI=1/C26H23N5O/c1-16-11-13-18(14-12-16)15-28-26(32)22-23-25(30-20-9-5-4-8-19(20)29-23)31(24(22)27)21-10-6-3-7-17(21)2/h3-14H,15,27H2,1-2H3,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.504 g/mol  logS: -6.95083  SlogP: 4.96914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112769  Sterimol/B1: 2.972  Sterimol/B2: 5.21408  Sterimol/B3: 6.64378
  Sterimol/B4: 8.35413  Sterimol/L: 17.706 
 
 Surface and Volume Properties
  Accessible surface: 745.3  Positive charged surface: 437.274  Negative charged surface: 308.026  Volume: 411.5
  Hydrophobic surface: 616.282  Hydrophilic surface: 129.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.