MMsINC Database Search


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MMsINC code: MMs00474596

Type: Neutral
Formula: C₁₅H₂₁FN₂O₃

SMILES:

Fc1ccccc1CNC(=O)NC(CC(C)C)C(OC)=O

InChI:

InChI=1/C15H21FN2O3/c1-10(2)8-13(14(19)21-3)18-15(20)17-9-11-6-4-5-7-12(11)16/h4-7,10,13H,8-9H2,1-3H3,(H2,17,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9932 kcal/mol

Physical Properties
Molecular Weight: 296.342 g/mol	logS: -3.6348	SlogP: 2.479	Reactive groups: 1

Topological Properties
Globularity: 0.0718421	Sterimol/B1: 2.41349	Sterimol/B2: 2.89016	Sterimol/B3: 4.45661
Sterimol/B4: 7.42153	Sterimol/L: 16.2502

Surface and Volume Properties
Accessible surface: 561.227	Positive charged surface: 377.113	Negative charged surface: 184.114	Volume: 286.75
Hydrophobic surface: 430.88	Hydrophilic surface: 130.347

Pharmacophoric Properties
Hydrogen bond donors: 2	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.