MMsINC Database Search


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MMsINC code: MMs00850451

Type: Neutral
Formula: C₁₄H₁₅FN₂O₂

SMILES:

Fc1ccc(cc1)-c1onc(c1)C(=O)NC(CC)C

InChI:

InChI=1/C14H15FN2O2/c1-3-9(2)16-14(18)12-8-13(19-17-12)10-4-6-11(15)7-5-10/h4-9H,3H2,1-2H3,(H,16,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3827 kcal/mol

Physical Properties
Molecular Weight: 262.284 g/mol	logS: -3.87663	SlogP: 3.009	Reactive groups: 0

Topological Properties
Globularity: 0.044129	Sterimol/B1: 2.28883	Sterimol/B2: 2.40611	Sterimol/B3: 4.79362
Sterimol/B4: 5.30871	Sterimol/L: 16.5241

Surface and Volume Properties
Accessible surface: 504.294	Positive charged surface: 278.674	Negative charged surface: 225.621	Volume: 247.875
Hydrophobic surface: 393.608	Hydrophilic surface: 110.686

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.