MMsINC Database Search


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MMsINC code: MMs01424384

Type: Neutral
Formula: C₁₈H₁₇F₂N₃O

SMILES:

Fc1cc(F)ccc1C(=O)NC(C(C)C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H17F2N3O/c1-10(2)16(17-21-14-5-3-4-6-15(14)22-17)23-18(24)12-8-7-11(19)9-13(12)20/h3-10,16H,1-2H3,(H,21,22)(H,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7964 kcal/mol

Physical Properties
Molecular Weight: 329.35 g/mol	logS: -4.87114	SlogP: 4.0637	Reactive groups: 0

Topological Properties
Globularity: 0.123705	Sterimol/B1: 2.16976	Sterimol/B2: 3.61129	Sterimol/B3: 5.86629
Sterimol/B4: 6.70204	Sterimol/L: 15.9593

Surface and Volume Properties
Accessible surface: 554.906	Positive charged surface: 308.122	Negative charged surface: 246.783	Volume: 302
Hydrophobic surface: 464.627	Hydrophilic surface: 90.279

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.