MMsINC Database Search


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MMsINC code: MMs02641998

Type: Neutral
Formula: C₂₀H₁₉FN₂O₂

SMILES:

Fc1cc(ccc1)C(NC(=O)CCC)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C20H19FN2O2/c1-2-5-17(24)23-18(14-6-3-8-15(21)12-14)16-10-9-13-7-4-11-22-19(13)20(16)25/h3-4,6-12,18,25H,2,5H2,1H3,(H,23,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.658 kcal/mol

Physical Properties
Molecular Weight: 338.382 g/mol	logS: -4.54483	SlogP: 4.1807	Reactive groups: 0

Topological Properties
Globularity: 0.128266	Sterimol/B1: 2.53026	Sterimol/B2: 3.80916	Sterimol/B3: 4.66581
Sterimol/B4: 8.88242	Sterimol/L: 16.6879

Surface and Volume Properties
Accessible surface: 592.289	Positive charged surface: 360.476	Negative charged surface: 226.556	Volume: 320.875
Hydrophobic surface: 491.019	Hydrophilic surface: 101.27

Pharmacophoric Properties
Hydrogen bond donors: 2	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.