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MMsINC code: MMs01298455

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

o1cccc1\C=C\C(=O)Nc1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H15N3O2/c24-19(12-11-14-6-5-13-25-14)21-16-8-2-1-7-15(16)20-22-17-9-3-4-10-18(17)23-20/h1-13H,(H,21,24)(H,22,23)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6336 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -6.71762	SlogP: 4.4748	Reactive groups: 0

Topological Properties
Globularity: 0.00736245	Sterimol/B1: 2.53617	Sterimol/B2: 2.56263	Sterimol/B3: 2.8422
Sterimol/B4: 10.7672	Sterimol/L: 16.528

Surface and Volume Properties
Accessible surface: 594.223	Positive charged surface: 310.127	Negative charged surface: 284.096	Volume: 312.75
Hydrophobic surface: 527.879	Hydrophilic surface: 66.344

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.