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CHEMBLOCK-ZINC00729467

 MMsINC code: MMs00509126
Type: Neutral
Formula: C26H21N3O2
SMILES:   O(C)c1ccc(cc1)Cn1c2N=CNC(=O)c2c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C26H21N3O2/c1-31-21-14-12-18(13-15-21)16-29-24(20-10-6-3-7-11-20)22(19-8-4-2-5-9-19)23-25(29)27-17-28-26(23)30/h2-15,17H,16H2,1H3,(H,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.473 g/mol  logS: -7.37606  SlogP: 5.5486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199285  Sterimol/B1: 3.0112  Sterimol/B2: 6.22387  Sterimol/B3: 6.71776
  Sterimol/B4: 6.79996  Sterimol/L: 16.4536 
 
 Surface and Volume Properties
  Accessible surface: 653.368  Positive charged surface: 435.318  Negative charged surface: 218.05  Volume: 397.375
  Hydrophobic surface: 535.617  Hydrophilic surface: 117.751
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.