MMsINC Database Search


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MMsINC code: MMs00093686

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(NCc1ncccc1)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C22H17N3O/c26-22(24-15-17-10-6-7-13-23-17)19-14-21(16-8-2-1-3-9-16)25-20-12-5-4-11-18(19)20/h1-14H,15H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4251 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -5.17741	SlogP: 4.4932	Reactive groups: 0

Topological Properties
Globularity: 0.0371377	Sterimol/B1: 2.56438	Sterimol/B2: 3.46419	Sterimol/B3: 3.94426
Sterimol/B4: 11.6161	Sterimol/L: 15.2345

Surface and Volume Properties
Accessible surface: 621.394	Positive charged surface: 347.987	Negative charged surface: 262.335	Volume: 335.25
Hydrophobic surface: 550.158	Hydrophilic surface: 71.236

Pharmacophoric Properties
Hydrogen bond donors: 1	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.