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CHEMDIV-ZINC06819801

 MMsINC code: MMs01043279
Type: Neutral
Formula: C23H22N4O2
SMILES:   O1Cc2c(n(nc2)CC(=O)NCCc2c3c([nH]c2)cccc3)-c2cc(ccc12)C
InChI:   InChI=1/C23H22N4O2/c1-15-6-7-21-19(10-15)23-17(14-29-21)12-26-27(23)13-22(28)24-9-8-16-11-25-20-5-3-2-4-18(16)20/h2-7,10-12,25H,8-9,13-14H2,1H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.455 g/mol  logS: -5.04865  SlogP: 4.12389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739022  Sterimol/B1: 2.55569  Sterimol/B2: 2.55716  Sterimol/B3: 5.45591
  Sterimol/B4: 8.37857  Sterimol/L: 17.2742 
 
 Surface and Volume Properties
  Accessible surface: 660.087  Positive charged surface: 428.841  Negative charged surface: 226.666  Volume: 376.75
  Hydrophobic surface: 528.075  Hydrophilic surface: 132.012
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.