MMsINC Database Search


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MMsINC code: MMs01129987

Type: Neutral
Formula: C₂₁H₁₈F₂N₄O₂

SMILES:

Fc1ccccc1NC(=O)N1CC2=C(N=C(NC2=O)Cc2ccc(F)cc2)CC1

InChI:

InChI=1/C21H18F2N4O2/c22-14-7-5-13(6-8-14)11-19-24-17-9-10-27(12-15(17)20(28)26-19)21(29)25-18-4-2-1-3-16(18)23/h1-8H,9-12H2,(H,25,29)(H,24,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4048 kcal/mol

Physical Properties
Molecular Weight: 396.397 g/mol	logS: -5.15674	SlogP: 3.22747	Reactive groups: 0

Topological Properties
Globularity: 0.0622085	Sterimol/B1: 3.08775	Sterimol/B2: 3.31741	Sterimol/B3: 5.05273
Sterimol/B4: 7.16379	Sterimol/L: 18.1889

Surface and Volume Properties
Accessible surface: 635.142	Positive charged surface: 380.928	Negative charged surface: 254.214	Volume: 347.625
Hydrophobic surface: 526.892	Hydrophilic surface: 108.25

Pharmacophoric Properties
Hydrogen bond donors: 2	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.