MMsINC Database Search


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MMsINC code: MMs03477190

Type: Neutral
Formula: C₁₅H₂₁FN₂O₃

SMILES:

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

InChI:

InChI=1/C15H21FN2O3/c1-4-10(2)13(14(19)21-3)18-15(20)17-9-11-7-5-6-8-12(11)16/h5-8,10,13H,4,9H2,1-3H3,(H2,17,18,20)/t10-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0049 kcal/mol

Physical Properties
Molecular Weight: 296.342 g/mol	logS: -3.32135	SlogP: 2.479	Reactive groups: 1

Topological Properties
Globularity: 0.0729352	Sterimol/B1: 2.44079	Sterimol/B2: 3.6248	Sterimol/B3: 3.6367
Sterimol/B4: 7.40275	Sterimol/L: 16.5489

Surface and Volume Properties
Accessible surface: 561.747	Positive charged surface: 367.916	Negative charged surface: 193.831	Volume: 285.75
Hydrophobic surface: 435.041	Hydrophilic surface: 126.706

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