MMsINC Database Search


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MMsINC code: MMs00403441

Type: Neutral
Formula: C₁₆H₂₁FN₆O

SMILES:

Fc1ccc(cc1)Cn1nnnc1CN1CCC(NC(=O)C)CC1

InChI:

InChI=1/C16H21FN6O/c1-12(24)18-15-6-8-22(9-7-15)11-16-19-20-21-23(16)10-13-2-4-14(17)5-3-13/h2-5,15H,6-11H2,1H3,(H,18,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0928 kcal/mol

Physical Properties
Molecular Weight: 332.383 g/mol	logS: -1.72793	SlogP: 1.4938	Reactive groups: 0

Topological Properties
Globularity: 0.146477	Sterimol/B1: 3.62112	Sterimol/B2: 4.64033	Sterimol/B3: 4.9167
Sterimol/B4: 6.00885	Sterimol/L: 14.4455

Surface and Volume Properties
Accessible surface: 542.485	Positive charged surface: 320.211	Negative charged surface: 187.98	Volume: 311.375
Hydrophobic surface: 440.934	Hydrophilic surface: 101.551

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00403442
ASINEX-ZINC04910295