MMsINC Database Search


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MMsINC code: MMs00790717

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1ccccc1NC1CCN(CC1)C(=O)c1occc1

InChI:

InChI=1/C16H17ClN2O2/c17-13-4-1-2-5-14(13)18-12-7-9-19(10-8-12)16(20)15-6-3-11-21-15/h1-6,11-12,18H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8448 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -4.05406	SlogP: 3.6497	Reactive groups: 0

Topological Properties
Globularity: 0.069132	Sterimol/B1: 2.5887	Sterimol/B2: 3.24476	Sterimol/B3: 5.3798
Sterimol/B4: 6.04594	Sterimol/L: 15.9444

Surface and Volume Properties
Accessible surface: 536.228	Positive charged surface: 293.701	Negative charged surface: 242.527	Volume: 283.125
Hydrophobic surface: 493.726	Hydrophilic surface: 42.502

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.