MMsINC Database Search


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MMsINC code: MMs00485991

Type: Neutral
Formula: C₁₉H₁₇FN₂O₃

SMILES:

Fc1ccccc1COc1ccc(cc1)-c1nc(C)c(n1O)C(=O)C

InChI:

InChI=1/C19H17FN2O3/c1-12-18(13(2)23)22(24)19(21-12)14-7-9-16(10-8-14)25-11-15-5-3-4-6-17(15)20/h3-10,24H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0643 kcal/mol

Physical Properties
Molecular Weight: 340.354 g/mol	logS: -5.18106	SlogP: 4.28292	Reactive groups: 0

Topological Properties
Globularity: 0.00777092	Sterimol/B1: 2.4603	Sterimol/B2: 2.53541	Sterimol/B3: 2.88485
Sterimol/B4: 6.56473	Sterimol/L: 19.1429

Surface and Volume Properties
Accessible surface: 599.767	Positive charged surface: 338.216	Negative charged surface: 261.551	Volume: 316.375
Hydrophobic surface: 515.368	Hydrophilic surface: 84.399

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.