MMsINC Database Search


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MMsINC code: MMs00843491

Type: Neutral
Formula: C₁₆H₂₁FN₂O₂

SMILES:

Fc1ccc(cc1)CN1C(CCC1=O)C(=O)NC(CC)C

InChI:

InChI=1/C16H21FN2O2/c1-3-11(2)18-16(21)14-8-9-15(20)19(14)10-12-4-6-13(17)7-5-12/h4-7,11,14H,3,8-10H2,1-2H3,(H,18,21)/t11-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7543 kcal/mol

Physical Properties
Molecular Weight: 292.354 g/mol	logS: -2.98129	SlogP: 2.4978	Reactive groups: 0

Topological Properties
Globularity: 0.104977	Sterimol/B1: 2.30577	Sterimol/B2: 3.19448	Sterimol/B3: 4.00133
Sterimol/B4: 8.52295	Sterimol/L: 14.1061

Surface and Volume Properties
Accessible surface: 533.616	Positive charged surface: 330.604	Negative charged surface: 203.012	Volume: 285.5
Hydrophobic surface: 428.474	Hydrophilic surface: 105.142

Pharmacophoric Properties
Hydrogen bond donors: 1	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.