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CHEMSTAR-ZINC04544166

 MMsINC code: MMs01115970
Type: Neutral
Formula: C25H21N3O2
SMILES:   O(CC)c1ccc(cc1)C1Nc2nc3c(cc2C(=O)N1c1ccccc1)cccc3
InChI:   InChI=1/C25H21N3O2/c1-2-30-20-14-12-17(13-15-20)24-27-23-21(16-18-8-6-7-11-22(18)26-23)25(29)28(24)19-9-4-3-5-10-19/h3-16,24H,2H2,1H3,(H,26,27)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.462 g/mol  logS: -6.1202  SlogP: 5.5001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173357  Sterimol/B1: 2.17774  Sterimol/B2: 3.56614  Sterimol/B3: 4.87314
  Sterimol/B4: 12.2515  Sterimol/L: 15.0008 
 
 Surface and Volume Properties
  Accessible surface: 660.883  Positive charged surface: 389.232  Negative charged surface: 266.353  Volume: 383
  Hydrophobic surface: 559.63  Hydrophilic surface: 101.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.