MMsINC Database Search


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MMsINC code: MMs02146409

Type: Neutral
Formula: C₁₈H₁₆F₂N₂O

SMILES:

Fc1cc(F)ccc1N(C(=O)c1[nH]c2c(c1)c(cc(c2)C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.556 kcal/mol

Physical Properties
Molecular Weight: 314.335 g/mol	logS: -5.2295	SlogP: 4.33954	Reactive groups: 0

Topological Properties
Globularity: 0.0452228	Sterimol/B1: 2.40021	Sterimol/B2: 3.53435	Sterimol/B3: 3.85016
Sterimol/B4: 6.65607	Sterimol/L: 17.0858

Surface and Volume Properties
Accessible surface: 544.939	Positive charged surface: 291.571	Negative charged surface: 248.216	Volume: 291.125
Hydrophobic surface: 505.601	Hydrophilic surface: 39.338

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.