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MMsINC code: MMs01834592

Type: Ionized
Formula: C₁₇H₂₁FN₅O+

SMILES:

Fc1cc2c3ncnc(NCCC[NH+]4CCOCC4)c3[nH]c2cc1

InChI:

InChI=1/C17H20FN5O/c18-12-2-3-14-13(10-12)15-16(22-14)17(21-11-20-15)19-4-1-5-23-6-8-24-9-7-23/h2-3,10-11,22H,1,4-9H2,(H,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1552 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -3.16257	SlogP: 0.9673	Reactive groups: 0

Topological Properties
Globularity: 0.0201242	Sterimol/B1: 2.63891	Sterimol/B2: 2.9513	Sterimol/B3: 3.54263
Sterimol/B4: 7.63365	Sterimol/L: 19.4934

Surface and Volume Properties
Accessible surface: 593.604	Positive charged surface: 440.516	Negative charged surface: 147.815	Volume: 312.375
Hydrophobic surface: 451.244	Hydrophilic surface: 142.36

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

search links for this molecule:

Parent related molecule:

MMs01834591
IBS-ZINC02331455