MMsINC Database Search


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MMsINC code: MMs00273310

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

Oc1ccccc1-c1nc(Nc2ccc(cc2C)C)c2c(n1)cccc2

InChI:

InChI=1/C22H19N3O/c1-14-11-12-18(15(2)13-14)23-21-16-7-3-5-9-19(16)24-22(25-21)17-8-4-6-10-20(17)26/h3-13,26H,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.425 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -7.0241	SlogP: 5.36284	Reactive groups: 0

Topological Properties
Globularity: 0.0326697	Sterimol/B1: 2.55481	Sterimol/B2: 3.63611	Sterimol/B3: 5.50642
Sterimol/B4: 8.66278	Sterimol/L: 14.1231

Surface and Volume Properties
Accessible surface: 590.008	Positive charged surface: 338.284	Negative charged surface: 242.051	Volume: 341
Hydrophobic surface: 522.621	Hydrophilic surface: 67.387

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.