MMsINC Database Search


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MMsINC code: MMs01058309

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1ccccc1CCNCc1c2c(n(C)c1C(O)=O)cccc2

InChI:

InChI=1/C19H19ClN2O2/c1-22-17-9-5-3-7-14(17)15(18(22)19(23)24)12-21-11-10-13-6-2-4-8-16(13)20/h2-9,21H,10-12H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7012 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -3.99527	SlogP: 4.48777	Reactive groups: 0

Topological Properties
Globularity: 0.0300573	Sterimol/B1: 2.60587	Sterimol/B2: 3.65232	Sterimol/B3: 4.07722
Sterimol/B4: 7.55491	Sterimol/L: 16.808

Surface and Volume Properties
Accessible surface: 597.424	Positive charged surface: 351.627	Negative charged surface: 241.326	Volume: 327
Hydrophobic surface: 497.763	Hydrophilic surface: 99.661

Pharmacophoric Properties
Hydrogen bond donors: 3	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.