MMsINC Database Search


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MMsINC code: MMs01380116

Type: Neutral
Formula: C₁₇H₁₉FN₂O

SMILES:

Fc1ccc(cc1)C(NC(=O)c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C17H19FN2O/c1-12(13-4-8-15(18)9-5-13)19-17(21)14-6-10-16(11-7-14)20(2)3/h4-12H,1-3H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1679 kcal/mol

Physical Properties
Molecular Weight: 286.35 g/mol	logS: -3.84851	SlogP: 3.4782	Reactive groups: 0

Topological Properties
Globularity: 0.0451137	Sterimol/B1: 2.26405	Sterimol/B2: 2.56403	Sterimol/B3: 4.83783
Sterimol/B4: 6.46574	Sterimol/L: 16.3293

Surface and Volume Properties
Accessible surface: 540.718	Positive charged surface: 340.523	Negative charged surface: 200.195	Volume: 285.375
Hydrophobic surface: 486.844	Hydrophilic surface: 53.874

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