MMsINC Database Search


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MMsINC code: MMs00155567

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃

SMILES:

Clc1cc(ccc1)C(=O)NNC(=O)COc1cc(ccc1C(C)C)C

InChI:

InChI=1/C19H21ClN2O3/c1-12(2)16-8-7-13(3)9-17(16)25-11-18(23)21-22-19(24)14-5-4-6-15(20)10-14/h4-10,12H,11H2,1-3H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.892 kcal/mol

Physical Properties
Molecular Weight: 360.841 g/mol	logS: -6.05934	SlogP: 3.61182	Reactive groups: 0

Topological Properties
Globularity: 0.0197568	Sterimol/B1: 2.01702	Sterimol/B2: 3.62039	Sterimol/B3: 3.62823
Sterimol/B4: 8.92948	Sterimol/L: 18.5536

Surface and Volume Properties
Accessible surface: 654.382	Positive charged surface: 353.442	Negative charged surface: 300.94	Volume: 342.875
Hydrophobic surface: 507.577	Hydrophilic surface: 146.805

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.