MMsINC Database Search


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MMsINC code: MMs01030783

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1ccccc1CNCc1c2c(n(CC)c1C(O)=O)cccc2

InChI:

InChI=1/C19H19ClN2O2/c1-2-22-17-10-6-4-8-14(17)15(18(22)19(23)24)12-21-11-13-7-3-5-9-16(13)20/h3-10,21H,2,11-12H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3396 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -4.26101	SlogP: 5.1018	Reactive groups: 0

Topological Properties
Globularity: 0.0869209	Sterimol/B1: 3.49874	Sterimol/B2: 3.84286	Sterimol/B3: 3.93705
Sterimol/B4: 7.71863	Sterimol/L: 15.4636

Surface and Volume Properties
Accessible surface: 576.674	Positive charged surface: 331.078	Negative charged surface: 241.318	Volume: 325
Hydrophobic surface: 460.568	Hydrophilic surface: 116.106

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.