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MMsINC code: MMs00332948

Type: Neutral
Formula: C₂₁H₂₄FN₃O₂

SMILES:

Fc1ccccc1CNC(=O)CN1CCC(NC(=O)c2ccccc2)CC1

InChI:

InChI=1/C21H24FN3O2/c22-19-9-5-4-8-17(19)14-23-20(26)15-25-12-10-18(11-13-25)24-21(27)16-6-2-1-3-7-16/h1-9,18H,10-15H2,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8041 kcal/mol

Physical Properties
Molecular Weight: 369.44 g/mol	logS: -4.21673	SlogP: 2.6027	Reactive groups: 0

Topological Properties
Globularity: 0.0327243	Sterimol/B1: 2.7299	Sterimol/B2: 3.42308	Sterimol/B3: 4.56282
Sterimol/B4: 4.99722	Sterimol/L: 22.5186

Surface and Volume Properties
Accessible surface: 670.241	Positive charged surface: 422.774	Negative charged surface: 247.467	Volume: 355.5
Hydrophobic surface: 589.543	Hydrophilic surface: 80.698

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00332949
ASINEX-ZINC04400249