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CHEMBLOCK-ZINC04558069

 MMsINC code: MMs00556770
Type: Neutral
Formula: C26H23N3O2
SMILES:   O(C)c1ccccc1C1N(C(=O)C2=NCCN=C(C12)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H23N3O2/c1-31-21-15-9-8-14-20(21)25-22-23(18-10-4-2-5-11-18)27-16-17-28-24(22)26(30)29(25)19-12-6-3-7-13-19/h2-15,22,25H,16-17H2,1H3/t22-,25+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -5.97356  SlogP: 4.4387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.439907  Sterimol/B1: 2.35587  Sterimol/B2: 4.6554  Sterimol/B3: 6.1819
  Sterimol/B4: 9.28371  Sterimol/L: 13.1711 
 
 Surface and Volume Properties
  Accessible surface: 612.77  Positive charged surface: 395.621  Negative charged surface: 217.149  Volume: 394
  Hydrophobic surface: 556.717  Hydrophilic surface: 56.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.