MMsINC Database Search


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MMsINC code: MMs01846322

Type: Neutral
Formula: C₁₅H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)-c1nc(on1)CCC(=O)NCC(C)C

InChI:

InChI=1/C15H18FN3O2/c1-10(2)9-17-13(20)7-8-14-18-15(19-21-14)11-3-5-12(16)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0023 kcal/mol

Physical Properties
Molecular Weight: 291.326 g/mol	logS: -4.29898	SlogP: 2.58047	Reactive groups: 0

Topological Properties
Globularity: 0.0438497	Sterimol/B1: 2.24851	Sterimol/B2: 3.67103	Sterimol/B3: 4.59201
Sterimol/B4: 5.33211	Sterimol/L: 19.0227

Surface and Volume Properties
Accessible surface: 568.548	Positive charged surface: 346.761	Negative charged surface: 221.787	Volume: 277.25
Hydrophobic surface: 433.023	Hydrophilic surface: 135.525

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: no related molecules available.