MMsINC Database Search


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MMsINC code: MMs02002025

Type: Neutral
Formula: C₂₂H₁₉FN₃O₂+

SMILES:

Fc1ccc(cc1)-c1[nH]c2[n+](cccc2)c1NC(=O)c1ccccc1OCC

InChI:

InChI=1/C22H18FN3O2/c1-2-28-18-8-4-3-7-17(18)22(27)25-21-20(15-10-12-16(23)13-11-15)24-19-9-5-6-14-26(19)21/h3-14H,2H2,1H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.353 kcal/mol

Physical Properties
Molecular Weight: 376.411 g/mol	logS: -6.9319	SlogP: 4.2105	Reactive groups: 0

Topological Properties
Globularity: 0.199438	Sterimol/B1: 2.21412	Sterimol/B2: 5.71758	Sterimol/B3: 7.62908
Sterimol/B4: 8.25109	Sterimol/L: 13.7041

Surface and Volume Properties
Accessible surface: 646.523	Positive charged surface: 393.482	Negative charged surface: 253.04	Volume: 355.875
Hydrophobic surface: 547.888	Hydrophilic surface: 98.635

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules: no related molecules available.