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MMsINC code: MMs02164727

Type: Ionized
Formula: C₂₁H₂₄FN₄O+

SMILES:

Fc1ccc(cc1)-c1n[nH]cc1C[NH+]1CCN(CC1)c1ccccc1OC

InChI:

InChI=1/C21H23FN4O/c1-27-20-5-3-2-4-19(20)26-12-10-25(11-13-26)15-17-14-23-24-21(17)16-6-8-18(22)9-7-16/h2-9,14H,10-13,15H2,1H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.102 kcal/mol

Physical Properties
Molecular Weight: 367.448 g/mol	logS: -4.27911	SlogP: 2.3959	Reactive groups: 0

Topological Properties
Globularity: 0.120314	Sterimol/B1: 2.92125	Sterimol/B2: 3.7359	Sterimol/B3: 4.6757
Sterimol/B4: 8.47279	Sterimol/L: 14.8715

Surface and Volume Properties
Accessible surface: 618.287	Positive charged surface: 429.759	Negative charged surface: 188.527	Volume: 363.375
Hydrophobic surface: 514.314	Hydrophilic surface: 103.973

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02164726
MAYBRIDGE-ZINC04302730