MMsINC Database Search


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MMsINC code: MMs01957268

Type: Neutral
Formula: C₂₁H₁₅ClN₂O

SMILES:

Clc1ccc(cc1)-c1nc([nH]c1-c1ccccc1)-c1ccccc1O

InChI:

InChI=1/C21H15ClN2O/c22-16-12-10-15(11-13-16)20-19(14-6-2-1-3-7-14)23-21(24-20)17-8-4-5-9-18(17)25/h1-13,25H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7705 kcal/mol

Physical Properties
Molecular Weight: 346.817 g/mol	logS: -7.83746	SlogP: 5.7697	Reactive groups: 0

Topological Properties
Globularity: 0.0368209	Sterimol/B1: 2.80458	Sterimol/B2: 2.84746	Sterimol/B3: 3.34138
Sterimol/B4: 9.51721	Sterimol/L: 15.576

Surface and Volume Properties
Accessible surface: 586.308	Positive charged surface: 297.37	Negative charged surface: 288.938	Volume: 328.25
Hydrophobic surface: 531.517	Hydrophilic surface: 54.791

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.