MMsINC Database Search


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MMsINC code: MMs03397949

Type: Neutral
Formula: C₁₅H₁₈FN₃O

SMILES:

Fc1ccc(cc1)C(O)CN1CCc2n(cnc2C1)C

InChI:

InChI=1/C15H18FN3O/c1-18-10-17-13-8-19(7-6-14(13)18)9-15(20)11-2-4-12(16)5-3-11/h2-5,10,15,20H,6-9H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8314 kcal/mol

Physical Properties
Molecular Weight: 275.327 g/mol	logS: -2.10461	SlogP: 2.37197	Reactive groups: 0

Topological Properties
Globularity: 0.0524369	Sterimol/B1: 2.77263	Sterimol/B2: 3.19331	Sterimol/B3: 3.92426
Sterimol/B4: 4.69483	Sterimol/L: 16.561

Surface and Volume Properties
Accessible surface: 509.062	Positive charged surface: 363.97	Negative charged surface: 145.092	Volume: 264.5
Hydrophobic surface: 438.384	Hydrophilic surface: 70.678

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03397950
PUBCHEM-ZINC05818785