MMsINC Database Search


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MMsINC code: MMs01428318

Type: Neutral
Formula: C₁₄H₁₉FN₂O₂

SMILES:

Fc1ccc(cc1)C(NC(=O)CN1CCOCC1)C

InChI:

InChI=1/C14H19FN2O2/c1-11(12-2-4-13(15)5-3-12)16-14(18)10-17-6-8-19-9-7-17/h2-5,11H,6-10H2,1H3,(H,16,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4423 kcal/mol

Physical Properties
Molecular Weight: 266.316 g/mol	logS: -2.34257	SlogP: 1.4306	Reactive groups: 0

Topological Properties
Globularity: 0.0908035	Sterimol/B1: 1.969	Sterimol/B2: 3.00246	Sterimol/B3: 4.7272
Sterimol/B4: 5.61875	Sterimol/L: 15.7937

Surface and Volume Properties
Accessible surface: 505.818	Positive charged surface: 356.047	Negative charged surface: 149.771	Volume: 256.25
Hydrophobic surface: 441.293	Hydrophilic surface: 64.525

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: no related molecules available.