MMsINC Database Search


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MMsINC code: MMs00978951

Type: Neutral
Formula: C₁₉H₁₉FN₂O

SMILES:

Fc1ccc(N2C(N3C(CCC3)C2=O)c2cc(ccc2)C)cc1

InChI:

InChI=1/C19H19FN2O/c1-13-4-2-5-14(12-13)18-21-11-3-6-17(21)19(23)22(18)16-9-7-15(20)8-10-16/h2,4-5,7-10,12,17-18H,3,6,11H2,1H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0434 kcal/mol

Physical Properties
Molecular Weight: 310.372 g/mol	logS: -4.49762	SlogP: 3.73942	Reactive groups: 0

Topological Properties
Globularity: 0.17741	Sterimol/B1: 2.9964	Sterimol/B2: 4.40645	Sterimol/B3: 4.73907
Sterimol/B4: 7.81396	Sterimol/L: 12.6827

Surface and Volume Properties
Accessible surface: 527.799	Positive charged surface: 316.747	Negative charged surface: 211.052	Volume: 299.875
Hydrophobic surface: 500.995	Hydrophilic surface: 26.804

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.