MMsINC Database Search


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MMsINC code: MMs00970674

Type: Neutral
Formula: C₂₃H₂₀F₂N₄O

SMILES:

Fc1cc(ccc1)-c1nn2c(N=C(C)C(CCC(=O)Nc3cc(F)ccc3)=C2C)c1

InChI:

InChI=1/C23H20F2N4O/c1-14-20(9-10-23(30)27-19-8-4-7-18(25)12-19)15(2)29-22(26-14)13-21(28-29)16-5-3-6-17(24)11-16/h3-8,11-13H,9-10H2,1-2H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.849 kcal/mol

Physical Properties
Molecular Weight: 406.436 g/mol	logS: -5.97176	SlogP: 5.5842	Reactive groups: 0

Topological Properties
Globularity: 0.032285	Sterimol/B1: 2.39031	Sterimol/B2: 2.65482	Sterimol/B3: 4.59566
Sterimol/B4: 7.73874	Sterimol/L: 22.0271

Surface and Volume Properties
Accessible surface: 683.73	Positive charged surface: 352.106	Negative charged surface: 331.625	Volume: 373.25
Hydrophobic surface: 607.107	Hydrophilic surface: 76.623

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.