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MMsINC code: MMs01965303

Type: Neutral
Formula: C₂₁H₂₁ClFN₂+

SMILES:

Clc1ccc(cc1)C(CC[NH2+]Cc1ncccc1)c1ccc(F)cc1

InChI:

InChI=1/C21H20ClFN2/c22-18-8-4-16(5-9-18)21(17-6-10-19(23)11-7-17)12-14-24-15-20-3-1-2-13-25-20/h1-11,13,21,24H,12,14-15H2/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9686 kcal/mol

Physical Properties
Molecular Weight: 355.864 g/mol	logS: -4.69864	SlogP: 4.4261	Reactive groups: 0

Topological Properties
Globularity: 0.0799806	Sterimol/B1: 3.60796	Sterimol/B2: 4.31618	Sterimol/B3: 6.38166
Sterimol/B4: 6.46596	Sterimol/L: 17.3658

Surface and Volume Properties
Accessible surface: 640.678	Positive charged surface: 368.928	Negative charged surface: 271.749	Volume: 351.125
Hydrophobic surface: 608.817	Hydrophilic surface: 31.861

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs01965304
IBS-ZINC06669927