MMsINC Database Search


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MMsINC code: MMs01819458

Type: Neutral
Formula: C₂₁H₁₅ClN₂O

SMILES:

Clc1ccccc1-c1nc(OCc2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C21H15ClN2O/c22-18-12-6-4-10-16(18)20-23-19-13-7-5-11-17(19)21(24-20)25-14-15-8-2-1-3-9-15/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2866 kcal/mol

Physical Properties
Molecular Weight: 346.817 g/mol	logS: -7.68391	SlogP: 5.7956	Reactive groups: 0

Topological Properties
Globularity: 0.0474993	Sterimol/B1: 3.6175	Sterimol/B2: 3.61752	Sterimol/B3: 4.85242
Sterimol/B4: 8.30367	Sterimol/L: 16.4703

Surface and Volume Properties
Accessible surface: 598.907	Positive charged surface: 302.053	Negative charged surface: 286.055	Volume: 329.375
Hydrophobic surface: 563.946	Hydrophilic surface: 34.961

Pharmacophoric Properties
Hydrogen bond donors: 0	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.