MMsINC Database Search


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MMsINC code: MMs01235814

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂

SMILES:

Clc1cccc(NC(=O)c2c(noc2C)-c2ccccc2)c1C

InChI:

InChI=1/C18H15ClN2O2/c1-11-14(19)9-6-10-15(11)20-18(22)16-12(2)23-21-17(16)13-7-4-3-5-8-13/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)=91.404 kcal/mol

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

Topological Properties
Globularity: 0.149668	Sterimol/B1: 2.36329	Sterimol/B2: 4.38281	Sterimol/B3: 5.87463
Sterimol/B4: 7.94323	Sterimol/L: 13.5467

Surface and Volume Properties
Accessible surface: 539.346	Positive charged surface: 242.624	Negative charged surface: 296.722	Volume: 302.125
Hydrophobic surface: 483.31	Hydrophilic surface: 56.036

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.