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ASINEX-ZINC04217608

MMsINC code: MMs00318661

Type: Neutral
Formula: C21H21N3O
SMILES:   O=C(NCc1ccccc1)c1cccnc1Nc1ccc(cc1C)C
InChI:   InChI=1/C21H21N3O/c1-15-10-11-19(16(2)13-15)24-20-18(9-6-12-22-20)21(25)23-14-17-7-4-3-5-8-17/h3-13H,14H2,1-2H3,(H,22,24)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.2946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.419 g/mol  logS: -4.60674  SlogP: 4.63844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333524  Sterimol/B1: 3.60939  Sterimol/B2: 3.63303  Sterimol/B3: 4.29481
  Sterimol/B4: 6.3963  Sterimol/L: 19.2904 
 
 Surface and Volume Properties
  Accessible surface: 627.983  Positive charged surface: 392.126  Negative charged surface: 235.857  Volume: 337.625
  Hydrophobic surface: 580.601  Hydrophilic surface: 47.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.