MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01254606

Type: Neutral
Formula: C₁₉H₂₄FN₃O₃

SMILES:

Fc1ccc(cc1)CCNC(=O)CN1C(=O)C2(NC1=O)CCC(CC2)C

InChI:

InChI=1/C19H24FN3O3/c1-13-6-9-19(10-7-13)17(25)23(18(26)22-19)12-16(24)21-11-8-14-2-4-15(20)5-3-14/h2-5,13H,6-12H2,1H3,(H,21,24)(H,22,26)/t13-,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.749 kcal/mol

Physical Properties
Molecular Weight: 361.417 g/mol	logS: -4.31777	SlogP: 1.98507	Reactive groups: 0

Topological Properties
Globularity: 0.0467968	Sterimol/B1: 2.69882	Sterimol/B2: 3.70539	Sterimol/B3: 4.19973
Sterimol/B4: 5.89542	Sterimol/L: 19.8807

Surface and Volume Properties
Accessible surface: 626.678	Positive charged surface: 398.903	Negative charged surface: 227.775	Volume: 338.625
Hydrophobic surface: 475.202	Hydrophilic surface: 151.476

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.