MMsINC Database Search


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MMsINC code: MMs03040450

Type: Neutral
Formula: C₁₉H₁₇FN₂O₂

SMILES:

Fc1cc(cc(c1)C)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O

InChI:

InChI=1/C19H17FN2O2/c1-10-6-11(8-12(20)7-10)17-18-14(9-16(22-17)19(23)24)13-4-2-3-5-15(13)21-18/h2-8,16-17,21-22H,9H2,1H3,(H,23,24)/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9601 kcal/mol

Physical Properties
Molecular Weight: 324.355 g/mol	logS: -4.28471	SlogP: 3.39919	Reactive groups: 0

Topological Properties
Globularity: 0.121517	Sterimol/B1: 2.49479	Sterimol/B2: 5.06893	Sterimol/B3: 5.77201
Sterimol/B4: 7.99487	Sterimol/L: 14.2679

Surface and Volume Properties
Accessible surface: 562.045	Positive charged surface: 317.772	Negative charged surface: 238.785	Volume: 299.125
Hydrophobic surface: 440.32	Hydrophilic surface: 121.725

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.