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MMsINC code: MMs01453095

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)NCC(N1CCCC1)c1occc1

InChI:

InChI=1/C17H19ClN2O2/c18-14-7-5-13(6-8-14)17(21)19-12-15(16-4-3-11-22-16)20-9-1-2-10-20/h3-8,11,15H,1-2,9-10,12H2,(H,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8043 kcal/mol

Physical Properties
Molecular Weight: 318.804 g/mol	logS: -4.23504	SlogP: 3.5954	Reactive groups: 0

Topological Properties
Globularity: 0.068876	Sterimol/B1: 2.097	Sterimol/B2: 3.09041	Sterimol/B3: 3.64585
Sterimol/B4: 7.41881	Sterimol/L: 16.5352

Surface and Volume Properties
Accessible surface: 566.073	Positive charged surface: 309.456	Negative charged surface: 256.616	Volume: 301.875
Hydrophobic surface: 520.658	Hydrophilic surface: 45.415

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01453096
ENAMINE-ZINC03454455