MMsINC Database Search


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MMsINC code: MMs02166677

Type: Neutral
Formula: C₂₁H₂₀F₂N₄O

SMILES:

Fc1cc(F)ccc1NC(=O)N1CCN(CC1)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C21H20F2N4O/c1-14-12-20(16-4-2-3-5-18(16)24-14)26-8-10-27(11-9-26)21(28)25-19-7-6-15(22)13-17(19)23/h2-7,12-13H,8-11H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.77 kcal/mol

Physical Properties
Molecular Weight: 382.414 g/mol	logS: -4.68468	SlogP: 4.17552	Reactive groups: 0

Topological Properties
Globularity: 0.0678698	Sterimol/B1: 1.969	Sterimol/B2: 3.79678	Sterimol/B3: 4.31935
Sterimol/B4: 8.86589	Sterimol/L: 19.0181

Surface and Volume Properties
Accessible surface: 628.147	Positive charged surface: 383.696	Negative charged surface: 241.199	Volume: 348.25
Hydrophobic surface: 568.382	Hydrophilic surface: 59.765

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.