MMsINC Database Search


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MMsINC code: MMs00635495

Type: Neutral
Formula: C₁₉H₁₇FN₂O₂

SMILES:

Fc1cc(NC(=O)Cn2c3c(cccc3)c(C=O)c2C)c(cc1)C

InChI:

InChI=1/C19H17FN2O2/c1-12-7-8-14(20)9-17(12)21-19(24)10-22-13(2)16(11-23)15-5-3-4-6-18(15)22/h3-9,11H,10H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4378 kcal/mol

Physical Properties
Molecular Weight: 324.355 g/mol	logS: -4.34017	SlogP: 4.11484	Reactive groups: 1

Topological Properties
Globularity: 0.119217	Sterimol/B1: 2.48761	Sterimol/B2: 3.8928	Sterimol/B3: 5.31163
Sterimol/B4: 6.35493	Sterimol/L: 14.9207

Surface and Volume Properties
Accessible surface: 561.09	Positive charged surface: 310.755	Negative charged surface: 244.339	Volume: 306.5
Hydrophobic surface: 480.766	Hydrophilic surface: 80.324

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.