MMsINC Database Search


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MMsINC code: MMs00114641

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCCc1ccccc1

InChI:

InChI=1/C19H17ClN2O2/c1-13-17(18(22-24-13)15-9-5-6-10-16(15)20)19(23)21-12-11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9429 kcal/mol

Physical Properties
Molecular Weight: 340.81 g/mol	logS: -5.44959	SlogP: 4.27589	Reactive groups: 0

Topological Properties
Globularity: 0.0712344	Sterimol/B1: 2.25507	Sterimol/B2: 3.42474	Sterimol/B3: 4.66033
Sterimol/B4: 10.2727	Sterimol/L: 15.3426

Surface and Volume Properties
Accessible surface: 604.482	Positive charged surface: 304.259	Negative charged surface: 300.223	Volume: 323.375
Hydrophobic surface: 552.378	Hydrophilic surface: 52.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.