MMsINC Database Search


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MMsINC code: MMs03301773

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O=C(Nc1ncccn1)c1cc(nc2c1cccc2)-c1ccc(cc1C)C

InChI:

InChI=1/C22H18N4O/c1-14-8-9-16(15(2)12-14)20-13-18(17-6-3-4-7-19(17)25-20)21(27)26-22-23-10-5-11-24-22/h3-13H,1-2H3,(H,23,24,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5528 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -6.79103	SlogP: 4.56094	Reactive groups: 0

Topological Properties
Globularity: 0.039262	Sterimol/B1: 2.97967	Sterimol/B2: 3.33114	Sterimol/B3: 4.13961
Sterimol/B4: 10.2843	Sterimol/L: 17.1413

Surface and Volume Properties
Accessible surface: 616.401	Positive charged surface: 383.496	Negative charged surface: 223.906	Volume: 344.125
Hydrophobic surface: 540.412	Hydrophilic surface: 75.989

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.