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IFLAB-ZINC00176217

MMsINC code: MMs01976788

Type: Neutral
Formula: C21H17N3O
SMILES:   O=C(Nc1ccccc1-c1[nH]c2c(n1)cccc2)c1cc(ccc1)C
InChI:   InChI=1/C21H17N3O/c1-14-7-6-8-15(13-14)21(25)24-17-10-3-2-9-16(17)20-22-18-11-4-5-12-19(18)23-20/h2-13H,1H3,(H,22,23)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.387 g/mol  logS: -6.93415  SlogP: 4.79062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181826  Sterimol/B1: 2.5228  Sterimol/B2: 3.4793  Sterimol/B3: 5.76857
  Sterimol/B4: 7.65331  Sterimol/L: 15.7356 
 
 Surface and Volume Properties
  Accessible surface: 568.901  Positive charged surface: 315.424  Negative charged surface: 253.478  Volume: 320.5
  Hydrophobic surface: 514.22  Hydrophilic surface: 54.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.