MMsINC Database Search


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MMsINC code: MMs00807617

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃

SMILES:

Clc1ccc(OC(C(=O)Nc2cc(NC(=O)CC)ccc2)(C)C)cc1

InChI:

InChI=1/C19H21ClN2O3/c1-4-17(23)21-14-6-5-7-15(12-14)22-18(24)19(2,3)25-16-10-8-13(20)9-11-16/h5-12H,4H2,1-3H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.014 kcal/mol

Physical Properties
Molecular Weight: 360.841 g/mol	logS: -5.23162	SlogP: 4.4846	Reactive groups: 0

Topological Properties
Globularity: 0.0829612	Sterimol/B1: 3.28075	Sterimol/B2: 5.03089	Sterimol/B3: 5.3553
Sterimol/B4: 6.4248	Sterimol/L: 18.0802

Surface and Volume Properties
Accessible surface: 624.278	Positive charged surface: 352.978	Negative charged surface: 271.3	Volume: 336.375
Hydrophobic surface: 503.329	Hydrophilic surface: 120.949

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.