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MMsINC code: MMs01930266

Type: Ionized
Formula: C₂₁H₂₄FN₄O+

SMILES:

Fc1ccc(cc1)C(=O)Nc1cc2nc(n(c2cc1)C)CC[NH+]1CCCC1

InChI:

InChI=1/C21H23FN4O/c1-25-19-9-8-17(23-21(27)15-4-6-16(22)7-5-15)14-18(19)24-20(25)10-13-26-11-2-3-12-26/h4-9,14H,2-3,10-13H2,1H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8649 kcal/mol

Physical Properties
Molecular Weight: 367.448 g/mol	logS: -4.25629	SlogP: 2.54507	Reactive groups: 0

Topological Properties
Globularity: 0.0232531	Sterimol/B1: 2.26245	Sterimol/B2: 2.97436	Sterimol/B3: 3.71575
Sterimol/B4: 8.34196	Sterimol/L: 20.4167

Surface and Volume Properties
Accessible surface: 657.25	Positive charged surface: 454.369	Negative charged surface: 202.88	Volume: 362.125
Hydrophobic surface: 575.62	Hydrophilic surface: 81.63

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

MMs01930265
IBS-ZINC05206978