MMsINC Database Search


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MMsINC code: MMs01046769

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1cc2N(CCOc2cc1)C(=O)Nc1ccccc1OCC

InChI:

InChI=1/C17H17ClN2O3/c1-2-22-15-6-4-3-5-13(15)19-17(21)20-9-10-23-16-8-7-12(18)11-14(16)20/h3-8,11H,2,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5201 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -4.45716	SlogP: 4.1696	Reactive groups: 0

Topological Properties
Globularity: 0.0410219	Sterimol/B1: 2.42707	Sterimol/B2: 2.69119	Sterimol/B3: 4.26717
Sterimol/B4: 8.37058	Sterimol/L: 15.256

Surface and Volume Properties
Accessible surface: 570.853	Positive charged surface: 349.488	Negative charged surface: 221.365	Volume: 301.5
Hydrophobic surface: 512.021	Hydrophilic surface: 58.832

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.