MMsINC Database Search


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MMsINC code: MMs01777437

Type: Neutral
Formula: C₂₁H₁₅ClN₂O

SMILES:

Clc1ccc(cc1)-c1nc(OCc2ccccc2)c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5237 kcal/mol

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

Topological Properties
Globularity: 0.0472777	Sterimol/B1: 3.6175	Sterimol/B2: 3.61755	Sterimol/B3: 5.18705
Sterimol/B4: 8.5229	Sterimol/L: 16.6523

Surface and Volume Properties
Accessible surface: 616.77	Positive charged surface: 298.123	Negative charged surface: 307.848	Volume: 330.625
Hydrophobic surface: 578.099	Hydrophilic surface: 38.671

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.