MMsINC Database Search


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MMsINC code: MMs02654304

Type: Neutral
Formula: C₁₇H₂₀FN₃O

SMILES:

Fc1ccccc1-c1nn(C)c(c1)C(=O)NC1CCCCC1

InChI:

InChI=1/C17H20FN3O/c1-21-16(17(22)19-12-7-3-2-4-8-12)11-15(20-21)13-9-5-6-10-14(13)18/h5-6,9-12H,2-4,7-8H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5419 kcal/mol

Physical Properties
Molecular Weight: 301.365 g/mol	logS: -4.17528	SlogP: 3.6479	Reactive groups: 0

Topological Properties
Globularity: 0.0411473	Sterimol/B1: 2.11241	Sterimol/B2: 3.35557	Sterimol/B3: 3.91177
Sterimol/B4: 8.6663	Sterimol/L: 16.9571

Surface and Volume Properties
Accessible surface: 553.32	Positive charged surface: 379.772	Negative charged surface: 173.548	Volume: 293
Hydrophobic surface: 497.922	Hydrophilic surface: 55.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.