MMsINC Database Search


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MMsINC code: MMs00124167

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1c2c(nccc2)ccc1

InChI:

InChI=1/C18H15ClN2O2/c1-2-23-17-9-8-12(11-14(17)19)18(22)21-16-7-3-6-15-13(16)5-4-10-20-15/h3-11H,2H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4676 kcal/mol

Physical Properties
Molecular Weight: 326.783 g/mol	logS: -5.05529	SlogP: 4.5392	Reactive groups: 0

Topological Properties
Globularity: 0.0144349	Sterimol/B1: 2.66543	Sterimol/B2: 3.38485	Sterimol/B3: 4.53434
Sterimol/B4: 5.45831	Sterimol/L: 17.6041

Surface and Volume Properties
Accessible surface: 569.017	Positive charged surface: 315.435	Negative charged surface: 248.136	Volume: 298.75
Hydrophobic surface: 488.1	Hydrophilic surface: 80.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.