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MMsINC code: MMs01300203

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)\C=C\c1ccccc1

InChI:

InChI=1/C22H17N3O/c26-21(15-10-16-6-2-1-3-7-16)23-18-13-11-17(12-14-18)22-24-19-8-4-5-9-20(19)25-22/h1-15H,(H,23,26)(H,24,25)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4101 kcal/mol

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

Topological Properties
Globularity: 0.00578762	Sterimol/B1: 2.45923	Sterimol/B2: 2.7427	Sterimol/B3: 4.04402
Sterimol/B4: 4.4832	Sterimol/L: 22.4339

Surface and Volume Properties
Accessible surface: 627.698	Positive charged surface: 336.206	Negative charged surface: 291.492	Volume: 334.75
Hydrophobic surface: 545.229	Hydrophilic surface: 82.469

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.