MMsINC Database Search


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MMsINC code: MMs03963755

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1ncccc1NC(=O)c1cc(OCCCC)ccc1

InChI:

InChI=1/C16H17ClN2O2/c1-2-3-10-21-13-7-4-6-12(11-13)16(20)19-14-8-5-9-18-15(14)17/h4-9,11H,2-3,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0778 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -4.23686	SlogP: 4.1662	Reactive groups: 0

Topological Properties
Globularity: 0.0125426	Sterimol/B1: 2.72142	Sterimol/B2: 3.00016	Sterimol/B3: 3.18902
Sterimol/B4: 6.09472	Sterimol/L: 19.5053

Surface and Volume Properties
Accessible surface: 564.012	Positive charged surface: 334.351	Negative charged surface: 229.66	Volume: 288.5
Hydrophobic surface: 476.951	Hydrophilic surface: 87.061

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.