MMsINC Database Search


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MMsINC code: MMs02049351

Type: Neutral
Formula: C₁₉H₁₈FN₃O₃

SMILES:

Fc1ccc(N2CC(NC(=O)Nc3cc(ccc3)C(=O)C)CC2=O)cc1

InChI:

InChI=1/C19H18FN3O3/c1-12(24)13-3-2-4-15(9-13)21-19(26)22-16-10-18(25)23(11-16)17-7-5-14(20)6-8-17/h2-9,16H,10-11H2,1H3,(H2,21,22,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0959 kcal/mol

Physical Properties
Molecular Weight: 355.369 g/mol	logS: -3.95664	SlogP: 2.9553	Reactive groups: 0

Topological Properties
Globularity: 0.0381507	Sterimol/B1: 2.77661	Sterimol/B2: 3.4301	Sterimol/B3: 4.08072
Sterimol/B4: 6.27083	Sterimol/L: 19.1354

Surface and Volume Properties
Accessible surface: 610.496	Positive charged surface: 344.615	Negative charged surface: 265.881	Volume: 325.25
Hydrophobic surface: 476.502	Hydrophilic surface: 133.994

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.