MMsINC Database Search


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MMsINC code: MMs00745058

Type: Neutral
Formula: C₁₅H₁₉FN₂O₂

SMILES:

Fc1ccc(cc1)\C=C(\NC(=O)C)/C(=O)N(CC)CC

InChI:

InChI=1/C15H19FN2O2/c1-4-18(5-2)15(20)14(17-11(3)19)10-12-6-8-13(16)9-7-12/h6-10H,4-5H2,1-3H3,(H,17,19)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5559 kcal/mol

Physical Properties
Molecular Weight: 278.327 g/mol	logS: -3.12572	SlogP: 2.1711	Reactive groups: 0

Topological Properties
Globularity: 0.155385	Sterimol/B1: 2.77038	Sterimol/B2: 3.54614	Sterimol/B3: 5.74254
Sterimol/B4: 7.17573	Sterimol/L: 14.4764

Surface and Volume Properties
Accessible surface: 514.46	Positive charged surface: 304.287	Negative charged surface: 210.173	Volume: 275.375
Hydrophobic surface: 419.28	Hydrophilic surface: 95.18

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.