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MMsINC code: MMs00977212

Type: Ionized
Formula: C₂₁H₂₁F₂N₄O+

SMILES:

Fc1cc(F)ccc1NC(=O)c1cnn(c1C1CC[NH2+]CC1)-c1ccccc1

InChI:

InChI=1/C21H20F2N4O/c22-15-6-7-19(18(23)12-15)26-21(28)17-13-25-27(16-4-2-1-3-5-16)20(17)14-8-10-24-11-9-14/h1-7,12-14,24H,8-11H2,(H,26,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4908 kcal/mol

Physical Properties
Molecular Weight: 383.422 g/mol	logS: -4.45618	SlogP: 2.8436	Reactive groups: 0

Topological Properties
Globularity: 0.0652876	Sterimol/B1: 2.92533	Sterimol/B2: 3.75966	Sterimol/B3: 4.19202
Sterimol/B4: 6.65828	Sterimol/L: 18.3041

Surface and Volume Properties
Accessible surface: 618.752	Positive charged surface: 385.365	Negative charged surface: 233.388	Volume: 356.75
Hydrophobic surface: 554.081	Hydrophilic surface: 64.671

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:

MMs00977211
CHEMDIV-ZINC04992068