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CHEMBLOCK-ZINC01078325

MMsINC code: MMs00514665

Type: Neutral
Formula: C23H19N3O2
SMILES:   o1c(ccc1C)C1n2c3c(nc2NC(C)=C1C(=O)c1ccccc1)cccc3
InChI:   InChI=1/C23H19N3O2/c1-14-12-13-19(28-14)21-20(22(27)16-8-4-3-5-9-16)15(2)24-23-25-17-10-6-7-11-18(17)26(21)23/h3-13,21H,1-2H3,(H,24,25)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.5412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.424 g/mol  logS: -6.76606  SlogP: 5.20502  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.369692  Sterimol/B1: 2.20101  Sterimol/B2: 4.02967  Sterimol/B3: 6.10852
  Sterimol/B4: 9.52019  Sterimol/L: 14.4911 
 
 Surface and Volume Properties
  Accessible surface: 620.357  Positive charged surface: 344.538  Negative charged surface: 275.818  Volume: 353.875
  Hydrophobic surface: 539.537  Hydrophilic surface: 80.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.