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MMsINC code: MMs00844300

Type: Neutral
Formula: C₁₈H₂₁FN₄O

SMILES:

Fc1cc(NC(=O)CN2CCN(CC2)c2ncccc2)ccc1C

InChI:

InChI=1/C18H21FN4O/c1-14-5-6-15(12-16(14)19)21-18(24)13-22-8-10-23(11-9-22)17-4-2-3-7-20-17/h2-7,12H,8-11,13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.427 kcal/mol

Physical Properties
Molecular Weight: 328.391 g/mol	logS: -2.86402	SlogP: 2.28982	Reactive groups: 0

Topological Properties
Globularity: 0.043538	Sterimol/B1: 2.47856	Sterimol/B2: 3.22707	Sterimol/B3: 3.62692
Sterimol/B4: 6.39007	Sterimol/L: 18.8053

Surface and Volume Properties
Accessible surface: 600.469	Positive charged surface: 422.847	Negative charged surface: 177.622	Volume: 316
Hydrophobic surface: 540.146	Hydrophilic surface: 60.323

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00844301
CHEMDIV-ZINC00224497