MMsINC Database Search


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MMsINC code: MMs01123619

Type: Neutral
Formula: C₁₈H₁₉FN₂O₃

SMILES:

Fc1ccccc1NC(=O)C1CCCN(C1)C(=O)c1ccoc1C

InChI:

InChI=1/C18H19FN2O3/c1-12-14(8-10-24-12)18(23)21-9-4-5-13(11-21)17(22)20-16-7-3-2-6-15(16)19/h2-3,6-8,10,13H,4-5,9,11H2,1H3,(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.46 kcal/mol

Physical Properties
Molecular Weight: 330.359 g/mol	logS: -3.93733	SlogP: 3.21802	Reactive groups: 0

Topological Properties
Globularity: 0.0396829	Sterimol/B1: 2.124	Sterimol/B2: 3.00747	Sterimol/B3: 3.32497
Sterimol/B4: 7.6734	Sterimol/L: 17.5491

Surface and Volume Properties
Accessible surface: 566.758	Positive charged surface: 325.503	Negative charged surface: 241.255	Volume: 304.25
Hydrophobic surface: 499.101	Hydrophilic surface: 67.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.