MMsINC Database Search


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MMsINC code: MMs00968009

Type: Neutral
Formula: C₁₉H₁₆F₂N₂

SMILES:

Fc1cc(F)ccc1Nc1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C19H16F2N2/c20-12-9-10-18(15(21)11-12)23-19-13-5-1-3-7-16(13)22-17-8-4-2-6-14(17)19/h1,3,5,7,9-11H,2,4,6,8H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6674 kcal/mol

Physical Properties
Molecular Weight: 310.347 g/mol	logS: -5.27251	SlogP: 5.13534	Reactive groups: 0

Topological Properties
Globularity: 0.170651	Sterimol/B1: 3.16098	Sterimol/B2: 3.18178	Sterimol/B3: 4.79778
Sterimol/B4: 8.82292	Sterimol/L: 12.5633

Surface and Volume Properties
Accessible surface: 521.218	Positive charged surface: 305.344	Negative charged surface: 213.171	Volume: 289.25
Hydrophobic surface: 492.913	Hydrophilic surface: 28.305

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.