MMsINC Database Search


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MMsINC code: MMs01155652

Type: Neutral
Formula: C₂₁H₁₇F₂N₃O₂

SMILES:

Fc1cc(ccc1)CC=1NC(=O)C2=C(N=1)CCN(C2)C(=O)c1cc(F)ccc1

InChI:

InChI=1/C21H17F2N3O2/c22-15-5-1-3-13(9-15)10-19-24-18-7-8-26(12-17(18)20(27)25-19)21(28)14-4-2-6-16(23)11-14/h1-6,9,11H,7-8,10,12H2,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0738 kcal/mol

Physical Properties
Molecular Weight: 381.382 g/mol	logS: -5.25956	SlogP: 2.83577	Reactive groups: 0

Topological Properties
Globularity: 0.0875789	Sterimol/B1: 2.41636	Sterimol/B2: 3.64444	Sterimol/B3: 5.62776
Sterimol/B4: 5.73548	Sterimol/L: 16.7974

Surface and Volume Properties
Accessible surface: 606.846	Positive charged surface: 351.409	Negative charged surface: 255.437	Volume: 335.375
Hydrophobic surface: 502.86	Hydrophilic surface: 103.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.