MMsINC Database Search


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MMsINC code: MMs00852509

Type: Neutral
Formula: C₁₈H₁₆F₂N₂O

SMILES:

Fc1cc(ccc1F)C(=O)NCCn1c2c(cc1C)cccc2

InChI:

InChI=1/C18H16F2N2O/c1-12-10-13-4-2-3-5-17(13)22(12)9-8-21-18(23)14-6-7-15(19)16(20)11-14/h2-7,10-11H,8-9H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0646 kcal/mol

Physical Properties
Molecular Weight: 314.335 g/mol	logS: -4.41261	SlogP: 3.92432	Reactive groups: 0

Topological Properties
Globularity: 0.0652826	Sterimol/B1: 2.2402	Sterimol/B2: 3.99978	Sterimol/B3: 4.03406
Sterimol/B4: 8.32304	Sterimol/L: 17.1209

Surface and Volume Properties
Accessible surface: 555.23	Positive charged surface: 282.401	Negative charged surface: 267.265	Volume: 293.25
Hydrophobic surface: 507.882	Hydrophilic surface: 47.348

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