MMsINC Database Search


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MMsINC code: MMs00700135

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1ccccc1C(=O)Nc1ccccc1C(=O)NCC=C

InChI:

InChI=1/C17H15ClN2O2/c1-2-11-19-16(21)13-8-4-6-10-15(13)20-17(22)12-7-3-5-9-14(12)18/h2-10H,1,11H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9229 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -4.73152	SlogP: 3.5081	Reactive groups: 0

Topological Properties
Globularity: 0.030969	Sterimol/B1: 2.26812	Sterimol/B2: 2.62891	Sterimol/B3: 3.70115
Sterimol/B4: 8.98987	Sterimol/L: 16.2399

Surface and Volume Properties
Accessible surface: 558.279	Positive charged surface: 288.515	Negative charged surface: 269.765	Volume: 292.625
Hydrophobic surface: 442.81	Hydrophilic surface: 115.469

Pharmacophoric Properties
Hydrogen bond donors: 2	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.