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MMsINC code: MMs01942186

Type: Ionized
Formula: C₂₁H₂₃FN₃O+

SMILES:

Fc1cc2cc([nH]c2cc1)C(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C21H22FN3O/c22-17-6-7-19-16(12-17)13-20(24-19)21(26)23-18-8-10-25(11-9-18)14-15-4-2-1-3-5-15/h1-7,12-13,18,24H,8-11,14H2,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4677 kcal/mol

Physical Properties
Molecular Weight: 352.433 g/mol	logS: -4.46259	SlogP: 2.5507	Reactive groups: 0

Topological Properties
Globularity: 0.068546	Sterimol/B1: 2.55792	Sterimol/B2: 3.17811	Sterimol/B3: 5.50784
Sterimol/B4: 6.14843	Sterimol/L: 19.6471

Surface and Volume Properties
Accessible surface: 636.296	Positive charged surface: 390.578	Negative charged surface: 240.336	Volume: 349.25
Hydrophobic surface: 552.337	Hydrophilic surface: 83.959

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs01942185
IBS-ZINC05346823