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MMsINC code: MMs01896087

Type: Ionized
Formula: C₂₀H₂₃FN₃O+

SMILES:

Fc1ccc(N2CC[NH+](CC2)CC(O)c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C20H22FN3O/c21-15-5-7-16(8-6-15)24-11-9-23(10-12-24)14-20(25)18-13-22-19-4-2-1-3-17(18)19/h1-8,13,20,22,25H,9-12,14H2/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7271 kcal/mol

Physical Properties
Molecular Weight: 340.422 g/mol	logS: -3.48487	SlogP: 1.841	Reactive groups: 0

Topological Properties
Globularity: 0.0538298	Sterimol/B1: 2.52012	Sterimol/B2: 2.97809	Sterimol/B3: 4.68651
Sterimol/B4: 6.1926	Sterimol/L: 19.5458

Surface and Volume Properties
Accessible surface: 615.473	Positive charged surface: 399.827	Negative charged surface: 210.635	Volume: 336.375
Hydrophobic surface: 516.021	Hydrophilic surface: 99.452

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs01896086
IBS-ZINC04812508