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MMsINC code: MMs01069272

Type: Ionized
Formula: C₂₀H₂₅F₂N₄O+

SMILES:

Fc1cc(F)ccc1-n1ncc(C(=O)NC2CCCC2)c1C1CC[NH2+]CC1

InChI:

InChI=1/C20H24F2N4O/c21-14-5-6-18(17(22)11-14)26-19(13-7-9-23-10-8-13)16(12-24-26)20(27)25-15-3-1-2-4-15/h5-6,11-13,15,23H,1-4,7-10H2,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7406 kcal/mol

Physical Properties
Molecular Weight: 375.443 g/mol	logS: -3.58824	SlogP: 2.2637	Reactive groups: 0

Topological Properties
Globularity: 0.113937	Sterimol/B1: 2.33544	Sterimol/B2: 3.83321	Sterimol/B3: 5.14765
Sterimol/B4: 6.41208	Sterimol/L: 16.6669

Surface and Volume Properties
Accessible surface: 615.753	Positive charged surface: 438.608	Negative charged surface: 177.144	Volume: 351.375
Hydrophobic surface: 553.044	Hydrophilic surface: 62.709

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:

MMs01069271
CHEMDIV-ZINC07000392