MMsINC Database Search


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MMsINC code: MMs00188987

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₃

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc(NC(=O)\C=C\c2occc2)ccc1

InChI:

InChI=1/C20H15ClN2O3/c21-15-5-1-4-14(12-15)20(25)23-17-7-2-6-16(13-17)22-19(24)10-9-18-8-3-11-26-18/h1-13H,(H,22,24)(H,23,25)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9915 kcal/mol

Physical Properties
Molecular Weight: 366.804 g/mol	logS: -6.31654	SlogP: 4.8372	Reactive groups: 0

Topological Properties
Globularity: 0.0195194	Sterimol/B1: 2.43759	Sterimol/B2: 2.59125	Sterimol/B3: 4.51318
Sterimol/B4: 8.56801	Sterimol/L: 20.7622

Surface and Volume Properties
Accessible surface: 647.189	Positive charged surface: 297.193	Negative charged surface: 349.995	Volume: 334.75
Hydrophobic surface: 555.827	Hydrophilic surface: 91.362

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.