MMsINC Database Search


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MMsINC code: MMs01353988

Type: Neutral
Formula: C₂₂H₁₉FN₄O₂

SMILES:

Fc1ccc(-n2c(C)c(cc2C)C(=O)N\N=C\2/c3c(N(C)C/2=O)cccc3)cc1

InChI:

InChI=1/C22H19FN4O2/c1-13-12-18(14(2)27(13)16-10-8-15(23)9-11-16)21(28)25-24-20-17-6-4-5-7-19(17)26(3)22(20)29/h4-12H,1-3H3,(H,25,28)/b24-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.075 kcal/mol

Physical Properties
Molecular Weight: 390.418 g/mol	logS: -5.16474	SlogP: 3.34374	Reactive groups: 0

Topological Properties
Globularity: 0.0207993	Sterimol/B1: 2.59314	Sterimol/B2: 2.72655	Sterimol/B3: 3.81632
Sterimol/B4: 7.42375	Sterimol/L: 19.6009

Surface and Volume Properties
Accessible surface: 642.769	Positive charged surface: 356.384	Negative charged surface: 286.385	Volume: 366.125
Hydrophobic surface: 526.991	Hydrophilic surface: 115.778

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.