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MMsINC code: MMs01721493

Type: Ionized
Formula: C₁₉H₂₄ClN₂O₂+

SMILES:

Clc1ccc(cc1OCC(=O)NCC([NH+](C)C)c1ccccc1)C

InChI:

InChI=1/C19H23ClN2O2/c1-14-9-10-16(20)18(11-14)24-13-19(23)21-12-17(22(2)3)15-7-5-4-6-8-15/h4-11,17H,12-13H2,1-3H3,(H,21,23)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2632 kcal/mol

Physical Properties
Molecular Weight: 347.866 g/mol	logS: -4.45744	SlogP: 2.12472	Reactive groups: 0

Topological Properties
Globularity: 0.0649015	Sterimol/B1: 3.24754	Sterimol/B2: 3.98007	Sterimol/B3: 4.82498
Sterimol/B4: 5.55007	Sterimol/L: 18.6904

Surface and Volume Properties
Accessible surface: 603.554	Positive charged surface: 386.883	Negative charged surface: 216.671	Volume: 350.375
Hydrophobic surface: 522.81	Hydrophilic surface: 80.744

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs01721492
ENAMINE-ZINC07059697