MMsINC Database Search


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MMsINC code: MMs00892559

Type: Neutral
Formula: C₁₈H₁₇F₂N₃O

SMILES:

Fc1cc(F)ccc1-n1c2c(nc1C)cc(cc2)C(=O)NCCC

InChI:

InChI=1/C18H17F2N3O/c1-3-8-21-18(24)12-4-6-17-15(9-12)22-11(2)23(17)16-7-5-13(19)10-14(16)20/h4-7,9-10H,3,8H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2849 kcal/mol

Physical Properties
Molecular Weight: 329.35 g/mol	logS: -4.77981	SlogP: 3.75192	Reactive groups: 0

Topological Properties
Globularity: 0.0379267	Sterimol/B1: 3.63378	Sterimol/B2: 3.85893	Sterimol/B3: 4.0566
Sterimol/B4: 5.92673	Sterimol/L: 17.2314

Surface and Volume Properties
Accessible surface: 577.222	Positive charged surface: 330.008	Negative charged surface: 247.213	Volume: 302.5
Hydrophobic surface: 487.092	Hydrophilic surface: 90.13

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.