MMsINC Database Search


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MMsINC code: MMs00157676

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCc1ccccc1

InChI:

InChI=1/C18H15ClN2O2/c1-12-16(18(22)20-11-13-7-3-2-4-8-13)17(21-23-12)14-9-5-6-10-15(14)19/h2-10H,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7195 kcal/mol

Physical Properties
Molecular Weight: 326.783 g/mol	logS: -5.38812	SlogP: 4.49982	Reactive groups: 0

Topological Properties
Globularity: 0.15193	Sterimol/B1: 2.37219	Sterimol/B2: 4.17085	Sterimol/B3: 4.71759
Sterimol/B4: 9.90931	Sterimol/L: 12.795

Surface and Volume Properties
Accessible surface: 569.378	Positive charged surface: 275.146	Negative charged surface: 294.231	Volume: 304
Hydrophobic surface: 513.261	Hydrophilic surface: 56.117

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.