MMsINC Database Search


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MMsINC code: MMs01708451

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)CN(C(=O)COc1ccccc1C(=O)N)C

InChI:

InChI=1/C17H17ClN2O3/c1-20(10-12-6-8-13(18)9-7-12)16(21)11-23-15-5-3-2-4-14(15)17(19)22/h2-9H,10-11H2,1H3,(H2,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7568 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -4.25615	SlogP: 2.7427	Reactive groups: 0

Topological Properties
Globularity: 0.0775619	Sterimol/B1: 2.16581	Sterimol/B2: 3.31022	Sterimol/B3: 5.33991
Sterimol/B4: 7.41454	Sterimol/L: 15.9846

Surface and Volume Properties
Accessible surface: 576.258	Positive charged surface: 333.463	Negative charged surface: 242.795	Volume: 306.5
Hydrophobic surface: 444.68	Hydrophilic surface: 131.578

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.