MMsINC Database Search


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MMsINC code: MMs00114638

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccccc1C

InChI:

InChI=1/C18H15ClN2O2/c1-11-7-3-6-10-15(11)20-18(22)16-12(2)23-21-17(16)13-8-4-5-9-14(13)19/h3-10H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6164 kcal/mol

Physical Properties
Molecular Weight: 326.783 g/mol	logS: -5.60455	SlogP: 4.86414	Reactive groups: 0

Topological Properties
Globularity: 0.167581	Sterimol/B1: 2.43899	Sterimol/B2: 5.44276	Sterimol/B3: 5.58369
Sterimol/B4: 5.93695	Sterimol/L: 13.0709

Surface and Volume Properties
Accessible surface: 545.193	Positive charged surface: 258.356	Negative charged surface: 286.838	Volume: 302.5
Hydrophobic surface: 502.621	Hydrophilic surface: 42.572

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.