MMsINC Database Search


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MMsINC code: MMs02684394

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₂

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C19H23ClN2O2/c1-4-22(5-2)16-10-8-15(9-11-16)21-19(23)14-7-12-18(24-6-3)17(20)13-14/h7-13H,4-6H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.989 kcal/mol

Physical Properties
Molecular Weight: 346.858 g/mol	logS: -5.04858	SlogP: 4.8372	Reactive groups: 0

Topological Properties
Globularity: 0.0155958	Sterimol/B1: 2.35535	Sterimol/B2: 2.40478	Sterimol/B3: 3.36108
Sterimol/B4: 7.5555	Sterimol/L: 19.8043

Surface and Volume Properties
Accessible surface: 634.436	Positive charged surface: 386.544	Negative charged surface: 247.893	Volume: 344.5
Hydrophobic surface: 515.514	Hydrophilic surface: 118.922

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.