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MMsINC code: MMs00617090

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2)\C=C\c1ccccc1

InChI:

InChI=1/C22H17N3O/c26-21(14-13-16-7-2-1-3-8-16)23-18-10-6-9-17(15-18)22-24-19-11-4-5-12-20(19)25-22/h1-15H,(H,23,26)(H,24,25)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9952 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -6.96605	SlogP: 4.8818	Reactive groups: 0

Topological Properties
Globularity: 0.010548	Sterimol/B1: 2.57424	Sterimol/B2: 3.04877	Sterimol/B3: 4.49158
Sterimol/B4: 7.84722	Sterimol/L: 19.5856

Surface and Volume Properties
Accessible surface: 629.972	Positive charged surface: 341.428	Negative charged surface: 288.544	Volume: 335.125
Hydrophobic surface: 549.119	Hydrophilic surface: 80.853

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.