MMsINC Database Search


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MMsINC code: MMs00892471

Type: Neutral
Formula: C₁₈H₁₈FN₃O₂

SMILES:

Fc1cc(-n2c3c(nc2)cc(cc3)C(=O)NCCCOC)ccc1

InChI:

InChI=1/C18H18FN3O2/c1-24-9-3-8-20-18(23)13-6-7-17-16(10-13)21-12-22(17)15-5-2-4-14(19)11-15/h2,4-7,10-12H,3,8-9H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7952 kcal/mol

Physical Properties
Molecular Weight: 327.359 g/mol	logS: -4.30797	SlogP: 2.9309	Reactive groups: 0

Topological Properties
Globularity: 0.0188375	Sterimol/B1: 2.97137	Sterimol/B2: 3.24605	Sterimol/B3: 3.42008
Sterimol/B4: 6.33967	Sterimol/L: 19.3326

Surface and Volume Properties
Accessible surface: 596.265	Positive charged surface: 387.758	Negative charged surface: 208.507	Volume: 308.875
Hydrophobic surface: 516.118	Hydrophilic surface: 80.147

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.