MMsINC Database Search


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MMsINC code: MMs00650856

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₃

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C20H19ClN2O3/c1-13-18(19(23-26-13)16-5-3-4-6-17(16)21)20(24)22-12-11-14-7-9-15(25-2)10-8-14/h3-10H,11-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8435 kcal/mol

Physical Properties
Molecular Weight: 370.836 g/mol	logS: -5.49997	SlogP: 4.28449	Reactive groups: 0

Topological Properties
Globularity: 0.0515082	Sterimol/B1: 2.25659	Sterimol/B2: 3.37519	Sterimol/B3: 4.57432
Sterimol/B4: 10.2696	Sterimol/L: 17.617

Surface and Volume Properties
Accessible surface: 646.296	Positive charged surface: 360.369	Negative charged surface: 285.927	Volume: 346.875
Hydrophobic surface: 583.777	Hydrophilic surface: 62.519

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.