MMsINC Database Search


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MMsINC code: MMs00111488

Type: Neutral
Formula: C₁₉H₁₅ClN₂O

SMILES:

Clc1ccc(cc1)C(=O)Nc1ccc(cc1)Cc1ccncc1

InChI:

InChI=1/C19H15ClN2O/c20-17-5-3-16(4-6-17)19(23)22-18-7-1-14(2-8-18)13-15-9-11-21-12-10-15/h1-12H,13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1431 kcal/mol

Physical Properties
Molecular Weight: 322.795 g/mol	logS: -4.9474	SlogP: 4.57807	Reactive groups: 0

Topological Properties
Globularity: 0.0606084	Sterimol/B1: 2.45834	Sterimol/B2: 3.16873	Sterimol/B3: 4.72234
Sterimol/B4: 5.07854	Sterimol/L: 18.3157

Surface and Volume Properties
Accessible surface: 572.817	Positive charged surface: 317.68	Negative charged surface: 255.137	Volume: 304.5
Hydrophobic surface: 519.568	Hydrophilic surface: 53.249

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.