MMsINC Database Search


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MMsINC code: MMs00798393

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃

SMILES:

Clc1ccc(NC(=O)CC)cc1NC(=O)COc1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.138 kcal/mol

Physical Properties
Molecular Weight: 360.841 g/mol	logS: -5.21159	SlogP: 4.32284	Reactive groups: 0

Topological Properties
Globularity: 0.0176154	Sterimol/B1: 2.44892	Sterimol/B2: 2.56461	Sterimol/B3: 3.44868
Sterimol/B4: 9.24417	Sterimol/L: 18.6714

Surface and Volume Properties
Accessible surface: 651.099	Positive charged surface: 385.285	Negative charged surface: 265.813	Volume: 341.5
Hydrophobic surface: 542.817	Hydrophilic surface: 108.282

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.