MMsINC Database Search


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MMsINC code: MMs02098673

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1n(c2c(cccc2)c1C(=O)Nc1ccc(OC)cc1)C

InChI:

InChI=1/C17H15ClN2O2/c1-20-14-6-4-3-5-13(14)15(16(20)18)17(21)19-11-7-9-12(22-2)10-8-11/h3-10H,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0863 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -4.63471	SlogP: 4.4518	Reactive groups: 0

Topological Properties
Globularity: 0.040025	Sterimol/B1: 2.71045	Sterimol/B2: 3.26781	Sterimol/B3: 3.96982
Sterimol/B4: 7.45109	Sterimol/L: 16.7451

Surface and Volume Properties
Accessible surface: 550.161	Positive charged surface: 315.438	Negative charged surface: 229.701	Volume: 290.875
Hydrophobic surface: 503.31	Hydrophilic surface: 46.851

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.