MMsINC Database Search


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MMsINC code: MMs00627440

Type: Neutral
Formula: C₁₆H₁₇FN₂O₂

SMILES:

Fc1ccc(cc1)CCNC(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C16H17FN2O2/c1-21-15-8-6-14(7-9-15)19-16(20)18-11-10-12-2-4-13(17)5-3-12/h2-9H,10-11H2,1H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7957 kcal/mol

Physical Properties
Molecular Weight: 288.322 g/mol	logS: -3.60292	SlogP: 3.19847	Reactive groups: 0

Topological Properties
Globularity: 0.0351869	Sterimol/B1: 3.31767	Sterimol/B2: 3.63826	Sterimol/B3: 3.99262
Sterimol/B4: 4.24403	Sterimol/L: 19.387

Surface and Volume Properties
Accessible surface: 549.982	Positive charged surface: 352.573	Negative charged surface: 197.409	Volume: 275.25
Hydrophobic surface: 472.373	Hydrophilic surface: 77.609

Pharmacophoric Properties
Hydrogen bond donors: 2	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.