MMsINC Database Search


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MMsINC code: MMs01169142

Type: Neutral
Formula: C₂₁H₂₁F₂N₃O

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)NC(C(C)C)C)-c1ccc(F)cc1

InChI:

InChI=1/C21H21F2N3O/c1-13(2)14(3)24-21(27)20-12-19(15-4-6-16(22)7-5-15)25-26(20)18-10-8-17(23)9-11-18/h4-14H,1-3H3,(H,24,27)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0791 kcal/mol

Physical Properties
Molecular Weight: 369.415 g/mol	logS: -5.88094	SlogP: 4.5918	Reactive groups: 0

Topological Properties
Globularity: 0.0703538	Sterimol/B1: 2.19008	Sterimol/B2: 3.62066	Sterimol/B3: 5.38851
Sterimol/B4: 10.5637	Sterimol/L: 15.8728

Surface and Volume Properties
Accessible surface: 634.11	Positive charged surface: 339.354	Negative charged surface: 294.756	Volume: 351.125
Hydrophobic surface: 534.93	Hydrophilic surface: 99.18

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.