MMsINC Database Search


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MMsINC code: MMs00090114

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)N(C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8533 kcal/mol

Physical Properties
Molecular Weight: 326.783 g/mol	logS: -5.33809	SlogP: 4.58002	Reactive groups: 0

Topological Properties
Globularity: 0.149156	Sterimol/B1: 2.37391	Sterimol/B2: 2.82039	Sterimol/B3: 4.81307
Sterimol/B4: 9.38062	Sterimol/L: 13.1466

Surface and Volume Properties
Accessible surface: 542.446	Positive charged surface: 264.8	Negative charged surface: 277.647	Volume: 303.75
Hydrophobic surface: 502.043	Hydrophilic surface: 40.403

Pharmacophoric Properties
Hydrogen bond donors: 0	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.