MMsINC Database Search


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MMsINC code: MMs02146413

Type: Neutral
Formula: C₁₈H₁₆F₂N₂O

SMILES:

Fc1cc(F)ccc1N(C(=O)c1[nH]c2c(cc(cc2)CC)c1)C

InChI:

InChI=1/C18H16F2N2O/c1-3-11-4-6-15-12(8-11)9-16(21-15)18(23)22(2)17-7-5-13(19)10-14(17)20/h4-10,21H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6515 kcal/mol

Physical Properties
Molecular Weight: 314.335 g/mol	logS: -5.2708	SlogP: 4.28507	Reactive groups: 0

Topological Properties
Globularity: 0.0465263	Sterimol/B1: 2.64544	Sterimol/B2: 2.89347	Sterimol/B3: 4.45348
Sterimol/B4: 5.1136	Sterimol/L: 18.2672

Surface and Volume Properties
Accessible surface: 552.893	Positive charged surface: 298.429	Negative charged surface: 248.011	Volume: 290.75
Hydrophobic surface: 489.05	Hydrophilic surface: 63.843

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.