MMsINC Database Search


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MMsINC code: MMs00343377

Type: Ionized
Formula: C₁₈H₁₉FN₃O+

SMILES:

Fc1ccccc1C(=O)NCC[NH2+]Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H18FN3O/c19-16-7-3-1-6-15(16)18(23)21-10-9-20-11-13-12-22-17-8-4-2-5-14(13)17/h1-8,12,20,22H,9-11H2,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9101 kcal/mol

Physical Properties
Molecular Weight: 312.368 g/mol	logS: -3.62634	SlogP: 2.0668	Reactive groups: 0

Topological Properties
Globularity: 0.0229315	Sterimol/B1: 2.56729	Sterimol/B2: 3.077	Sterimol/B3: 3.5421
Sterimol/B4: 6.85989	Sterimol/L: 19.0841

Surface and Volume Properties
Accessible surface: 583.468	Positive charged surface: 362.73	Negative charged surface: 216.392	Volume: 307.75
Hydrophobic surface: 469.042	Hydrophilic surface: 114.426

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:

MMs00343376
ASINEX-ZINC04498148