MMsINC Database Search


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MMsINC code: MMs01216766

Type: Neutral
Formula: C₁₅H₂₁FN₂O₂

SMILES:

Fc1ccccc1C(=O)\N=C(/OC(C)C)\NC(CC)C

InChI:

InChI=1/C15H21FN2O2/c1-5-11(4)17-15(20-10(2)3)18-14(19)12-8-6-7-9-13(12)16/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)=17.6661 kcal/mol

Physical Properties
Molecular Weight: 280.343 g/mol	logS: -3.8955	SlogP: 3.135	Reactive groups: 0

Topological Properties
Globularity: 0.180796	Sterimol/B1: 2.50516	Sterimol/B2: 2.65207	Sterimol/B3: 5.31841
Sterimol/B4: 8.9756	Sterimol/L: 13.1641

Surface and Volume Properties
Accessible surface: 546.993	Positive charged surface: 341.105	Negative charged surface: 205.888	Volume: 282.5
Hydrophobic surface: 434.004	Hydrophilic surface: 112.989

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.