MMsINC Database Search


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MMsINC code: MMs01196559

Type: Neutral
Formula: C₁₅H₂₁FN₂O₂

SMILES:

Fc1cc(ccc1)C(=O)\N=C(/OCC)\NC(C(C)C)C

InChI:

InChI=1/C15H21FN2O2/c1-5-20-15(17-11(4)10(2)3)18-14(19)12-7-6-8-13(16)9-12/h6-11H,5H2,1-4H3,(H,17,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.167 kcal/mol

Physical Properties
Molecular Weight: 280.343 g/mol	logS: -3.77006	SlogP: 2.9925	Reactive groups: 0

Topological Properties
Globularity: 0.111447	Sterimol/B1: 2.42752	Sterimol/B2: 3.68929	Sterimol/B3: 3.69378
Sterimol/B4: 9.73143	Sterimol/L: 14.1279

Surface and Volume Properties
Accessible surface: 543.928	Positive charged surface: 334.168	Negative charged surface: 209.76	Volume: 280.75
Hydrophobic surface: 424.824	Hydrophilic surface: 119.104

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.