MMsINC Database Search


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MMsINC code: MMs03809016

Type: Neutral
Formula: C₁₇H₁₉FN₂O₂

SMILES:

FCCNCC(O)COc1c2c3c([nH]c2ccc1)cccc3

InChI:

InChI=1/C17H19FN2O2/c18-8-9-19-10-12(21)11-22-16-7-3-6-15-17(16)13-4-1-2-5-14(13)20-15/h1-7,12,19-21H,8-11H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2357 kcal/mol

Physical Properties
Molecular Weight: 302.349 g/mol	logS: -3.45993	SlogP: 2.6199	Reactive groups: 1

Topological Properties
Globularity: 0.0190944	Sterimol/B1: 2.46452	Sterimol/B2: 2.51411	Sterimol/B3: 3.40527
Sterimol/B4: 9.05648	Sterimol/L: 17.6001

Surface and Volume Properties
Accessible surface: 565.229	Positive charged surface: 352.725	Negative charged surface: 201.648	Volume: 291
Hydrophobic surface: 446.627	Hydrophilic surface: 118.602

Pharmacophoric Properties
Hydrogen bond donors: 3	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.