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MMsINC code: MMs01053169

Type: Neutral
Formula: C₂₁H₂₄F₃N₃O

SMILES:

Fc1ccc(F)cc1NC(=O)N(Cc1ccc(F)cc1)C1CCN(CC1)CC

InChI:

InChI=1/C21H24F3N3O/c1-2-26-11-9-18(10-12-26)27(14-15-3-5-16(22)6-4-15)21(28)25-20-13-17(23)7-8-19(20)24/h3-8,13,18H,2,9-12,14H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5223 kcal/mol

Physical Properties
Molecular Weight: 391.437 g/mol	logS: -4.75252	SlogP: 4.8887	Reactive groups: 0

Topological Properties
Globularity: 0.164305	Sterimol/B1: 2.39694	Sterimol/B2: 4.18723	Sterimol/B3: 5.80656
Sterimol/B4: 8.50134	Sterimol/L: 15.4567

Surface and Volume Properties
Accessible surface: 630.79	Positive charged surface: 381.457	Negative charged surface: 249.333	Volume: 361
Hydrophobic surface: 586.975	Hydrophilic surface: 43.815

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

MMs01053170
CHEMDIV-ZINC06877679