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MMsINC code: MMs01478805

Type: Ionized
Formula: C₂₀H₂₄ClFN₃O₂+

SMILES:

Clc1cccc(F)c1C(=O)Nc1ccc(cc1)C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C20H23ClFN3O2/c1-3-25(4-2)13-12-23-19(26)14-8-10-15(11-9-14)24-20(27)18-16(21)6-5-7-17(18)22/h5-11H,3-4,12-13H2,1-2H3,(H,23,26)(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5682 kcal/mol

Physical Properties
Molecular Weight: 392.882 g/mol	logS: -5.05819	SlogP: 2.3859	Reactive groups: 0

Topological Properties
Globularity: 0.0260976	Sterimol/B1: 2.85685	Sterimol/B2: 3.28142	Sterimol/B3: 3.63547
Sterimol/B4: 6.1876	Sterimol/L: 21.7055

Surface and Volume Properties
Accessible surface: 680.341	Positive charged surface: 400.178	Negative charged surface: 280.163	Volume: 373.5
Hydrophobic surface: 549.94	Hydrophilic surface: 130.401

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01478804
ENAMINE-ZINC03504451