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MMsINC code: MMs01315408

Type: Neutral
Formula: C₂₁H₂₆FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NC(C(N1CCN(CC1)C)c1ccccc1)C

InChI:

InChI=1/C21H26FN3O/c1-16(23-21(26)18-8-10-19(22)11-9-18)20(17-6-4-3-5-7-17)25-14-12-24(2)13-15-25/h3-11,16,20H,12-15H2,1-2H3,(H,23,26)/t16-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.306 kcal/mol

Physical Properties
Molecular Weight: 355.457 g/mol	logS: -3.86572	SlogP: 3.0282	Reactive groups: 0

Topological Properties
Globularity: 0.0738741	Sterimol/B1: 2.04584	Sterimol/B2: 3.87466	Sterimol/B3: 5.24404
Sterimol/B4: 7.36517	Sterimol/L: 17.7505

Surface and Volume Properties
Accessible surface: 603.245	Positive charged surface: 404.801	Negative charged surface: 198.444	Volume: 355.5
Hydrophobic surface: 552.345	Hydrophilic surface: 50.9

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01315409
ENAMINE-ZINC03224754