MMsINC Database Search


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MMsINC code: MMs00386186

Type: Ionized
Formula: C₂₁H₂₃F₂N₄O+

SMILES:

Fc1ccccc1NC(=O)C[NH+]1CCC(n2c3c(nc2C)cc(F)cc3)CC1

InChI:

InChI=1/C21H22F2N4O/c1-14-24-19-12-15(22)6-7-20(19)27(14)16-8-10-26(11-9-16)13-21(28)25-18-5-3-2-4-17(18)23/h2-7,12,16H,8-11,13H2,1H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6286 kcal/mol

Physical Properties
Molecular Weight: 385.438 g/mol	logS: -4.70315	SlogP: 2.57692	Reactive groups: 0

Topological Properties
Globularity: 0.0486837	Sterimol/B1: 2.07926	Sterimol/B2: 2.40476	Sterimol/B3: 5.21829
Sterimol/B4: 8.31923	Sterimol/L: 18.9917

Surface and Volume Properties
Accessible surface: 647.454	Positive charged surface: 395.583	Negative charged surface: 251.87	Volume: 363.875
Hydrophobic surface: 567.021	Hydrophilic surface: 80.433

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:

MMs00386185
ASINEX-ZINC04858320