MMsINC Database Search


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MMsINC code: MMs00977301

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₃

SMILES:

Clc1cc(NC(=O)c2c3c(CN(CCOC)C3=O)ccc2)ccc1C

InChI:

InChI=1/C19H19ClN2O3/c1-12-6-7-14(10-16(12)20)21-18(23)15-5-3-4-13-11-22(8-9-25-2)19(24)17(13)15/h3-7,10H,8-9,11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1449 kcal/mol

Physical Properties
Molecular Weight: 358.825 g/mol	logS: -4.55481	SlogP: 3.76932	Reactive groups: 0

Topological Properties
Globularity: 0.0634264	Sterimol/B1: 2.77254	Sterimol/B2: 3.97484	Sterimol/B3: 4.03862
Sterimol/B4: 8.2115	Sterimol/L: 17.3558

Surface and Volume Properties
Accessible surface: 613.786	Positive charged surface: 399.574	Negative charged surface: 214.212	Volume: 332
Hydrophobic surface: 552.775	Hydrophilic surface: 61.011

Pharmacophoric Properties
Hydrogen bond donors: 1	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.