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MMsINC code: MMs01059535

Type: Ionized
Formula: C₂₀H₂₁FN₅O+

SMILES:

Fc1cc(-n2ncc(C(=O)Nc3ncccc3)c2C2CC[NH2+]CC2)ccc1

InChI:

InChI=1/C20H20FN5O/c21-15-4-3-5-16(12-15)26-19(14-7-10-22-11-8-14)17(13-24-26)20(27)25-18-6-1-2-9-23-18/h1-6,9,12-14,22H,7-8,10-11H2,(H,23,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3461 kcal/mol

Physical Properties
Molecular Weight: 366.42 g/mol	logS: -3.21432	SlogP: 2.0995	Reactive groups: 0

Topological Properties
Globularity: 0.0655215	Sterimol/B1: 2.72716	Sterimol/B2: 2.99536	Sterimol/B3: 4.12387
Sterimol/B4: 7.48635	Sterimol/L: 17.9645

Surface and Volume Properties
Accessible surface: 609.656	Positive charged surface: 414.391	Negative charged surface: 195.265	Volume: 346.125
Hydrophobic surface: 524.829	Hydrophilic surface: 84.827

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01059534
CHEMDIV-ZINC06901839