MMsINC Database Search


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MMsINC code: MMs00662537

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H15ClN2O2/c1-13-19(20(24-26-13)16-10-4-5-11-17(16)22)21(25)23-18-12-6-8-14-7-2-3-9-15(14)18/h2-12H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.548 kcal/mol

Physical Properties
Molecular Weight: 362.816 g/mol	logS: -7.32196	SlogP: 5.70892	Reactive groups: 0

Topological Properties
Globularity: 0.195761	Sterimol/B1: 2.14439	Sterimol/B2: 3.28629	Sterimol/B3: 5.28336
Sterimol/B4: 10.0693	Sterimol/L: 13.3115

Surface and Volume Properties
Accessible surface: 593.567	Positive charged surface: 269.062	Negative charged surface: 314.144	Volume: 334
Hydrophobic surface: 550.149	Hydrophilic surface: 43.418

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.